273 results on '"Shun Li Shang"'
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2. Understanding formation mechanisms of intermetallic compounds in dissimilar Al/steel joint processed by resistance spot welding
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Bo Pan, Hui Sun, Shun-Li Shang, Mihaela Banu, Pei-Chung Wang, Blair E. Carlson, Zi-Kui Liu, and Jingjing Li
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Strategy and Management ,Management Science and Operations Research ,Industrial and Manufacturing Engineering - Published
- 2022
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Catalog
3. Tailoring critical Al concentration to form external Al 2 O 3 scale on Ni–Al alloys by computational approach
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Austin Ross, Shun‐Li Shang, Huazhi Fang, Greta Lindwall, Xuan L. Liu, Wei Zhao, Brian Gleeson, Michael C. Gao, and Zi‐Kui Liu
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Materials Chemistry ,Ceramics and Composites - Published
- 2022
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4. Zentropy Theory for Positive and Negative Thermal Expansion
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Zi-Kui Liu, Yi Wang, and Shun-Li Shang
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Condensed Matter - Materials Science ,Materials Chemistry ,Metals and Alloys ,Materials Science (cond-mat.mtrl-sci) ,FOS: Physical sciences ,Condensed Matter Physics - Abstract
It has been observed in both natural and man-made materials that volume sometimes decreases with increasing temperature. Though mechanistic understanding has been gained for some individual materials, a general answer to the question "Why does volume sometimes decrease with the increase of temperature?" remains lacking. Based on the thermodynamic relation that the derivative of volume with respect to temperature, i.e., thermal expansion, is equal to the negative derivative of entropy with respect to pressure, we developed a general theory in terms of multiscale entropy to understand and predict the change of volume as a function of temperature, which is termed as zentropy theory in the present work. It is shown that a phase at high temperatures is a statistical representation of the ground-state stable and multiple nonground-state metastable configurations. It is demonstrated that when the volumes of the major nonground-state configurations are smaller than that of the ground-state configuration, the volume of the phase may decrease with the increase of temperature in certain ranges of temperature-pressure combinations, depicting the negative divergency of thermal expansion at the critical point. As examples, positive and negative divergencies of thermal expansion are predicted at the critical points of Ce and Fe3Pt, respectively, along with the temperature and pressure ranges for abnormally positive and negative thermal expansion. The authors believe that the zentropy theory is applicable to predict anomalies of other physical properties of phases because the change of entropy drives the responses of a system to external stimuli. more...
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- 2022
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5. Atomic control of active-site ensembles in ordered alloys to enhance hydrogenation selectivity
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Anish Dasgupta, Haoran He, Rushi Gong, Shun-Li Shang, Eric K. Zimmerer, Randall J. Meyer, Zi-Kui Liu, Michael J. Janik, and Robert M. Rioux
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General Chemical Engineering ,General Chemistry - Published
- 2022
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6. Thermodynamic Modeling of the Nb-Ni System with Uncertainty Quantification Using PyCalphad and ESPEI
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Hui Sun, Shun-Li Shang, Rushi Gong, Brandon J. Bocklund, Allison Beese, and Zi-Kui Liu
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- 2023
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7. Phase Transformation and Equation of State in Ti-45al Alloy Under High Pressure
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Xi Li, Ruixiang Zhu, Jinghua Xin, Minsi Luo, Shun-Li Shang, Zi-Kui Liu, Chongshan Yin, Ken-Ichi Funakoshi, Rian Johannes Dippenaar, Yuji Higo, Ayumi Shiro, Mark Reid, Takahisa Shobu, Koichi Akita, Wei-Bing Zhang, and Klaus-Dieter Liss more...
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- 2023
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8. High Throughput Computational Framework of Materials Properties for Extreme Environments
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Zi-Kui Liu, Shun-Li Shang, Allison Beese, Yi Wang, Adnan Eghtesad, John Shimanek, Shipin Qin, Shuang Lin, Hui Sun, and Brandon Bocklund
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- 2022
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9. Salt-Assisted Selective Growth of H-phase Monolayer VSe
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Jiawen, You, Jie, Pan, Shun-Li, Shang, Xiang, Xu, Zhenjing, Liu, Jingwei, Li, Hongwei, Liu, Ting, Kang, Mengyang, Xu, Shaobo, Li, Deqi, Kong, Wenliang, Wang, Zhaoli, Gao, Xing, Zhou, Tianyou, Zhai, Zi-Kui, Liu, Jang-Kyo, Kim, and Zhengtang, Luo more...
- Abstract
Vanadium diselenide (VSe
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- 2022
10. Corrosion behavior in aluminum/galvanized steel resistance spot welds and self-piercing riveting joints in salt spray environment
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Blair E. Carlson, Bo Pan, Zhuoyuan Zheng, Joseph C. Simmer, Shun Li Shang, Jingjing Li, Weiling Wen, Nannan Chen, Zi Kui Liu, Mihaela Banu, Pingfeng Wang, and Hui Sun
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Materials science ,Strategy and Management ,Alloy ,Metallurgy ,chemistry.chemical_element ,Pourbaix diagram ,Management Science and Operations Research ,engineering.material ,Chemical reaction ,Industrial and Manufacturing Engineering ,Galvanization ,Corrosion ,Galvanic corrosion ,symbols.namesake ,chemistry ,Aluminium ,engineering ,symbols ,Spot welding - Abstract
This paper underlined the corrosion behavior of aluminum alloy/galvanized steel joints fabricated by resistance spot welding (RSW) and self-piercing riveting (SPR) exposed to different salt-spray cycles. It was found that the crevice generated by different joining methods has an important impact on corrosion behavior. Compared with the RSW joint, less corrosion happened on the coupled regions in SPR joints because of the higher local pH value resulted from the smaller crevice. The crevice, however, has less impact on the types of corrosion products. Galvanic corrosion happened in the coupled region for both RSW and SPR joints. The Pourbaix diagram explained the stable corrosion products of Al and Zn Fe alloy, which are Al2O3, ZnO, and Fe3O4. Additional corrosion products observed from the experiment included α-Al(OH)3, Ca4Al2(CO3)(OH)12(H2O)5, Zn5(OH)8Cl2(H2O), Zn5(CO3)2(OH)6, and Fe2(OH)2(CO3), which can be understood by considering the metastable corrosion products, Pourbaix diagram, and possible chemical reactions. more...
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- 2021
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11. Preparation of CoGe2-type NiSn2 at 10 GPa
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Zi Kui Liu, Marius Holger Wetzel, Andreas Leineweber, Stefan Martin, and Shun Li Shang
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Crystallography ,Chemistry ,General Chemistry - Abstract
An unprecedented NiSn2 intermetallic with CoGe2-type crystal structure has been recovered (at ambient conditions) after high-pressure high-temperature treatment of a Ni33Sn67 precursor alloy at 10 GPa and 400 °C. The orthorhombic structure with Aeam space group symmetry is pseudotetragonal. Based on the evaluation of powder X-ray diffraction data, lattice parameters of a = b = 6.2818 Å and c = 11.8960 Å have been determined. Complicated line broadening and results of a further microstructure analysis, however, imply a defective character of the crystal structure. First-principles calculations with different model structures and a comparison with structural trends in the literature suggest that at the high-pressure high-temperature conditions a CuAl2-type crystal structure might be stable, which transforms to the recovered CoGe2-type crystal structure upon cooling or the release of pressure. more...
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- 2021
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12. Site Occupation and Structural Phase Transformation of the (010) Antiphase Boundary in Boron-Modified L12 Ni3Al
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Laszlo J. Kecskes, Xidong Hui, Tingting Zhao, Qiang Feng, Hongyeun Kim, William Yi Wang, Shufeng Yang, Shun Li Shang, Yi Wang, Jinshan Li, Zi Kui Liu, and Chengxiong Zou
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Electron density ,Materials science ,0211 other engineering and technologies ,General Engineering ,chemistry.chemical_element ,Boundary (topology) ,Charge density ,02 engineering and technology ,021001 nanoscience & nanotechnology ,Symmetry (physics) ,A-site ,Crystallography ,chemistry ,Octahedron ,Tetrahedron ,General Materials Science ,0210 nano-technology ,Boron ,021102 mining & metallurgy - Abstract
The site occupancy of boron (B) in L12 γ′-Ni3Al and its (010) antiphase boundary (APB) are studied by first-principles calculations in the present work. Based on the electronic structures of the (010) APB, 12 initial tetrahedral sites for B are identified and reduced to 6 distinct configurations due to symmetry, which are transformed into 4 octahedral sites presented by the atomic trajectories during relaxations in first-principles calculations. It is revealed that B atoms prefer to occupy a site far away from the fault layers within the (010) APB of γ′-Ni3Al, agreeing well with previous experimental observations. Bonding charge density is utilized to provide a novel insight into the local L12 → D022 structural phase transformation of the APB and the corresponding tetrahedral-octahedral transition. The energetic site occupation of B is dominated by the lower electron density of the octahedral sites than that of tetrahedral sites. more...
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- 2021
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13. Machine learning-enabled identification of micromechanical stress and strain hotspots predicted via dislocation density-based crystal plasticity simulations
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Adnan Eghtesad, Qixiang Luo, Shun-Li Shang, Ricardo A. Lebensohn, Marko Knezevic, Zi-Kui Liu, and Allison M. Beese
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Mechanics of Materials ,Mechanical Engineering ,General Materials Science - Published
- 2023
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14. Understanding the Effect of Oxygen on the Glass-Forming Ability of Zr55Cu55Al9Be9 Bulk Metallic Glass by ab initio Molecular Dynamics Simulations
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Cheng Wang, Zi Kui Liu, Shun Li Shang, Huiyuan Wang, Yi Wang, Jiang You, and Brandon Bocklund
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Amorphous metal ,Materials science ,Icosahedral symmetry ,Metallurgy ,Alloy ,Metals and Alloys ,engineering.material ,Condensed Matter Physics ,Radial distribution function ,law.invention ,Amorphous solid ,Mean squared displacement ,Mechanics of Materials ,law ,Impurity ,Chemical physics ,engineering ,Crystallization - Abstract
Oxygen (O) is an inevitable impurity in bulk metallic glasses (BMGs) and its influence over the glass-forming ability (GFA) of BMGs is a longstanding controversy. The present ab initio molecular dynamics (AIMD) simulations indicate that the GFA decreases upon introducing 0.78 at. pct O in the amorphous Zr55Cu55Al9Be9 (at. pct), while examining the evolution of atomic configurations and kinetic properties in BMGs. This study includes a comprehensive analysis using pair correlation function (PCF), bond pair analysis (BPA), and Voronoi polyhedra construction. It is concluded that the incorporation of O leads to a decline in the closely packed icosahedral polyhedrons, where the atom O is coordinated with Be and Zr in the first nearest shell to form the O-centered clusters with enhanced ordering. Mean square displacement (MSD) analysis also shows that the trace O could induce remarkable acceleration of atomic mobility, therefore increasing crystallization tendency of the Zr55Cu55Al9Be9 alloy. The present results illuminate the role of O in the metallic glass-forming process and reveal the underlying role of O in the GFA of the Zr-Cu amorphous alloys. more...
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- 2021
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15. Enhancing Moisture Stability of Sulfide Solid-State Electrolytes by Reversible Amphipathic Molecular Coating
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Zhaoxin Yu, Shun-Li Shang, Kiseuk Ahn, Daniel T. Marty, Ruozhu Feng, Mark H. Engelhard, Zi-Kui Liu, and Dongping Lu
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General Materials Science - Abstract
The all-solid-state battery (ASSB) is a promising next-generation energy storage technology for both consumer electronics and electric vehicles because of its high energy density and improved safety. Sulfide solid-state electrolytes (SSEs) have merits of low density, high ionic conductivity, and favorable mechanical properties compared to oxide ceramic and polymer materials. However, mass production and processing of sulfide SSEs remain a grand challenge because of their poor moisture stability. Here, we report a reversible surface coating strategy for enhancing the moisture stability of sulfide SSEs using amphipathic organic molecules. An ultrathin layer of 1-bromopentane is coated on the sulfide SSE surface (e.g., Li more...
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- 2022
16. Metastable trigonal SnP: A promising anode material for potassium-ion battery
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Jiangxuan Song, Chaofan Zhang, Shun Li Shang, Xingxing Jiao, Jiawei Zhao, Zi Kui Liu, Daniil M. Itkis, and Bing Li
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Materials science ,Composite number ,chemistry.chemical_element ,Potassium-ion battery ,02 engineering and technology ,General Chemistry ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Electrochemistry ,01 natural sciences ,Energy storage ,0104 chemical sciences ,Anode ,chemistry ,Chemical engineering ,Metastability ,General Materials Science ,0210 nano-technology ,Tin ,Carbon - Abstract
Potassium-ion batteries (PIBs) have attracted great interest due to their high-energy-density and low-cost. The lack of stable anode material greatly limits the quick development of PIBs. Phosphorus-metal compounds are regarded as a class of materials with promising prospects as anode material for PIBs with a low operating voltage and high conductivity. Among them, due to the challenging synthesis method, the application of SnP is limited. Herein, a facile approach to synthesize trigonal SnP@C through alloying red phosphorus with tin on carbon material is reported. It is found that carbon substrate can largely reduce vibrational and configurational entropies, playing a critical role on the formation of metastable SnP. When applied as anode in PIBs, the SnP@C composite delivers a high reversible capacity of 478.1 mAh·g−1 at 50 mA g−1 and a stable cycling performance at 1000 mA g−1. The good electrochemical performance is associated with the SnP@C as well as the carbon, which could suppress the phase separation during charge/discharge process to maintain structural stability. This work may open a new avenue for low-cost synthesis of metastable phases for advanced energy storage systems. more...
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- 2020
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17. High-throughput investigations of configurational-transformation-dominated serrations in CuZr/Cu nanolaminates
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Laszlo J. Kecskes, Bin Tang, Jinshan Li, William Yi Wang, Hongchao Kou, Shun Li Shang, Bin Gan, Deye Lin, Yiguang Wang, Xidong Hui, Zhenhai Xia, Peter K. Liaw, Karin A. Dahmen, Yi Wang, Zi Kui Liu, Jun Wang, Xingyu Gao, and Haifeng Song more...
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Amorphous metal ,Materials science ,Polymers and Plastics ,Mechanical Engineering ,Metals and Alloys ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,0104 chemical sciences ,Amorphous solid ,Serration ,Devitrification ,Deformation mechanism ,Mechanics of Materials ,Materials Chemistry ,Ceramics and Composites ,Grain boundary ,Dislocation ,Composite material ,0210 nano-technology ,Ductility - Abstract
Metallic amorphous/crystalline (A/C) nanolaminates exhibit excellent ductility while retaining their high strength. However, the underlying physical mechanisms and the resultant structural changes during plastic deformation still remain unclear. In the present work, the structure-property relationship of CuZr/Cu A/C nanolaminates is established through integrated high-throughput micro-compression tests and molecular dynamics simulations together with high-resolution transmission electron microcopy. The serrated flow of nanolaminates results from the formation of hexagonal-close-packed (HCP)-type stacking faults and twins inside the face-centered-cubic (FCC) Cu nano-grains, the body-centered-cubic (BCC)-type ordering at their grain boundaries, and the crystallization of the amorphous CuZr layers. The serration behavior of CuZr/Cu A/C nanolaminates is determined by several factors, including the formation of dense dislocation networks from the multiplication of initial dislocations that formed after yielding, weak-spots-related configurational-transitions and shear-transition-zone activities, and deformation-induced devitrification. The present work provides an insight into the heterogeneous deformation mechanism of A/C nanolaminates at the atomic scale, and mechanistic base for the microstructural design of self-toughening metallic-glass (MG)-based composites and A/C nanolaminates. more...
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- 2020
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18. An ab initio molecular dynamics exploration of associates in Ba-Bi liquid with strong ordering trends
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Zi Kui Liu, Hojong Kim, Shun Li Shang, and Jianbo Ma
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010302 applied physics ,Work (thermodynamics) ,Materials science ,Polymers and Plastics ,Metals and Alloys ,02 engineering and technology ,021001 nanoscience & nanotechnology ,Enthalpy of mixing ,01 natural sciences ,Electronic, Optical and Magnetic Materials ,Vertex (geometry) ,Ab initio molecular dynamics ,Bipyramid ,Chemical physics ,Medium range ,0103 physical sciences ,Ceramics and Composites ,Short range order ,0210 nano-technology ,CALPHAD - Abstract
s Fictive associates are widely used to describe and model liquid phases with strong ordering trends. However, little evidence is known about the assumed associates in most cases. In the present work, an ab initio molecular dynamics (AIMD) study is employed to investigate the characters of the Ba-Bi liquid, in which associates have been assumed in existing thermodynamic modeling. It is found that in the Ba rich melt, the Bi atoms are almost completely surrounded by Ba atoms. The Bi-centered coordination polyhedrons are strongly associated to crystalline structures of Ba5Bi3 and Ba4Bi3 with a longer lifetime than other polyhedrons during the AIMD simulations. In addition, these Bi-centered polyhedrons in Ba rich melt connect with each other through vertex, edge, face, and/or bipyramid sharing to form medium range orders (MRO). In the Bi rich melt, the Ba-centered polyhedrons also form MROs, but they are both structurally and compositionally diverse with a shorter lifetime. These findings from AIMD study provide evidences that there exist a strongly ordering Ba4Bi3 associate and a weakly ordering BaBi3 associate in the Ba-Bi liquid. The predicted enthalpy of mixing in the liquid agrees well with the results by the CALPHAD modeling in the literature. more...
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- 2020
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19. A brief review of data-driven ICME for intelligently discovering advanced structural metal materials: Insight into atomic and electronic building blocks
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Bin Tang, Jun Gao, Xidong Hui, Hongchao Kou, Ying Zhang, Quanmei Guan, Chengxiong Zou, Jijun Ma, Michael C. Gao, Zi Kui Liu, Deye Lin, William Yi Wang, Jinshan Li, Letian Fan, Haifeng Song, and Shun Li Shang more...
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Materials science ,business.industry ,Mechanical Engineering ,Advanced materials ,Condensed Matter Physics ,Engineering physics ,Data-driven ,Knowledge base ,Integrated computational materials engineering ,Mechanics of Materials ,General Materials Science ,business ,Interfacial engineering ,Embrittlement ,Topology (chemistry) - Abstract
This article presents a brief review of our case studies of data-driven Integrated Computational Materials Engineering (ICME) for intelligently discovering advanced structural metal materials, including light-weight materials (Ti, Mg, and Al alloys), refractory high-entropy alloys, and superalloys. The basic bonding in terms of topology and electronic structures is recommended to be considered as the building blocks/units constructing the microstructures of advanced materials. It is highlighted that the bonding charge density could not only provide an atomic and electronic insight into the physical nature of chemical bond of materials but also reveal the fundamental strengthening/embrittlement mechanisms and the local phase transformations of planar defects, paving a path in accelerating the development of advanced metal materials via interfacial engineering. Perspectives on the knowledge-based modeling/simulations, machine-learning knowledge base, platform, and next-generation workforce for sustainable ecosystem of ICME are highlighted, thus to call for more duty on the developments of advanced structural metal materials and enhancement of research productivity and collaboration. more...
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- 2020
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20. Silicon-doped β-Ga2O3 films grown at 1 µm/h by suboxide molecular-beam epitaxy
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Kathy Azizie, Felix V. E. Hensling, Cameron A. Gorsak, Yunjo Kim, Naomi A. Pieczulewski, Daniel M. Dryden, M. K. Indika Senevirathna, Selena Coye, Shun-Li Shang, Jacob Steele, Patrick Vogt, Nicholas A. Parker, Yorick A. Birkhölzer, Jonathan P. McCandless, Debdeep Jena, Huili G. Xing, Zi-Kui Liu, Michael D. Williams, Andrew J. Green, Kelson Chabak, David A. Muller, Adam T. Neal, Shin Mou, Michael O. Thompson, Hari P. Nair, and Darrell G. Schlom more...
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General Engineering ,General Materials Science - Abstract
We report the use of suboxide molecular-beam epitaxy ( S-MBE) to grow β-Ga2O3 at a growth rate of ∼1 µm/h with control of the silicon doping concentration from 5 × 1016 to 1019 cm−3. In S-MBE, pre-oxidized gallium in the form of a molecular beam that is 99.98% Ga2O, i.e., gallium suboxide, is supplied. Directly supplying Ga2O to the growth surface bypasses the rate-limiting first step of the two-step reaction mechanism involved in the growth of β-Ga2O3 by conventional MBE. As a result, a growth rate of ∼1 µm/h is readily achieved at a relatively low growth temperature ( Tsub ≈ 525 °C), resulting in films with high structural perfection and smooth surfaces (rms roughness of 2) producing an SiO suboxide molecular beam are used to dope the β-Ga2O3 layers. Temperature-dependent Hall effect measurements on a 1 µm thick film with a mobile carrier concentration of 2.7 × 1017 cm−3 reveal a room-temperature mobility of 124 cm2 V−1 s−1 that increases to 627 cm2 V−1 s−1 at 76 K; the silicon dopants are found to exhibit an activation energy of 27 meV. We also demonstrate working metal–semiconductor field-effect transistors made from these silicon-doped β-Ga2O3 films grown by S-MBE at growth rates of ∼1 µm/h. more...
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- 2023
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21. Quantifying the degree of disorder and associated phenomena in materials through zentropy: Illustrated with Invar Fe3Pt
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Shun-Li Shang, Yi Wang, and Zi-Kui Liu
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Mechanics of Materials ,Mechanical Engineering ,Metals and Alloys ,General Materials Science ,Condensed Matter Physics - Published
- 2023
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22. Thermodynamic Modeling of the Pd-Zn System with Uncertainty Quantification and its Implication to Tailor Catalysts
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Rushi Gong, Shun-Li Shang, Hui Sun, Michael J. Janik, and Zi-Kui Liu
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Condensed Matter - Materials Science ,History ,Polymers and Plastics ,General Chemical Engineering ,Materials Science (cond-mat.mtrl-sci) ,FOS: Physical sciences ,General Chemistry ,Business and International Management ,Industrial and Manufacturing Engineering ,Computer Science Applications - Abstract
Pd-Zn intermetallic catalysts show encouraging combinations of activity and selectivity on well-defined active site ensembles. Thermodynamic description of the Pd-Zn system, delineating phase boundaries, and enumerating site occupancies within intermediate alloy phases, are essential to determining the ensembles of Pd-Zn atoms as a function of composition and temperature. Combining the present extensive first-principles calculations based on density functional theory (DFT) and available experimental data, the Pd-Zn system was remodeled using the CALculation of PHAse Diagrams (CALPHAD) approach. High throughput modeling tools with uncertainty quantification, i.e., ESPEI and PyCalphad, were incorporated in the phase analysis. The site occupancies across the {\gamma}-phase composition region were given special attention. A four-sublattice model was used for the {\gamma}-phase owing to its four Wyckoff positions, i.e., the outer tetrahedral (OT) site 8c, the inner tetrahedral (IT) site 8c, the octahedral (OH) 12e, and the cuboctahedral (CO) site 24g. The site fractions of Pd and Zn calculated from the present thermodynamic model show the occupancy preference of Pd in the OT and OH sublattices in agreement with experimental observations. The force constants obtained from DFT-based phonon calculations further supports the tendency of Pd occupying the OH sublattice compared with the IT and CO sublattice. The catalytic assembles changing from Pd monomers (Pd1) to trimers (Pd3) on the surface of the {\gamma}-phase is attributed to the increase of Pd occupancy in the OH sublattice., Comment: 12 figures more...
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- 2022
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23. Quantifying the Degree of Disorder and Associated Phenomena in Materials Through Zentropy: Illustrated with Invar Fe 3Pt
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Shun-Li Shang, Yi Wang, and Zi-Kui Liu
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History ,Polymers and Plastics ,Business and International Management ,Industrial and Manufacturing Engineering - Published
- 2022
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24. Thermodynamic Re-modeling of the Yb-Sb System Aided by First-Principles Calculations
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Jorge Paz Soldan Palma, XiaoYu Chong, Yi Wang, Shun-Li Shang, and Zi-Kui Liu
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History ,Polymers and Plastics ,General Chemical Engineering ,General Chemistry ,Business and International Management ,Industrial and Manufacturing Engineering ,Computer Science Applications - Published
- 2022
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25. Understanding Formation Mechanisms of Intermetallic Compounds in Dissimilar Al/Steel Joint Processed by Resistance Spot Welding
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Bo Pan, Hui Sun, Shun-Li Shang, Weiling Wen, Mihaela Banu, Pei-chung Wang, Blair E. Carlson, Zi-Kui Liu, and Jingjing Li
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History ,Polymers and Plastics ,Business and International Management ,Industrial and Manufacturing Engineering - Published
- 2022
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26. Thermodynamic Modeling with Uncertainty Quantification Using the Modified Quasichemical Model in Quadruplet Approximation: Implementation into PyCalphad and ESPEI
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Jorge Paz Soldan Palma, Rushi Gong, Brandon J. Bocklund, Richard Otis, Max Poschmann, Markus Piro, Tatiana G. Levitskaia, Shenyang Hu, Nathan D. Smith, Yi Wang, Hojong Kim, Zi-Kui Liu, and Shun-Li Shang more...
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History ,Polymers and Plastics ,Business and International Management ,Industrial and Manufacturing Engineering - Published
- 2022
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27. Ordering in liquid and its heredity impact on phase transformation of Mg-Al-Ca alloys
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Jiang You, Cheng Wang, Shun-Li Shang, Yipeng Gao, Hong Ju, Hong Ning, Yi Wang, Hui-Yuan Wang, and Zi-Kui Liu
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Mechanics of Materials ,Metals and Alloys - Published
- 2021
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28. An additively manufactured γ-based high Nb-TiAl composite via coherent interface regulation
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Hui Xue, Yongfeng Liang, Hui Peng, Yanli Wang, Shun-Li Shang, Zi-Kui Liu, and Junpin Lin
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Mechanics of Materials ,Mechanical Engineering ,Metals and Alloys ,General Materials Science ,Condensed Matter Physics - Published
- 2023
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29. Density functional theory-informed dislocation density hardening within crystal plasticity: Application to modeling deformation of Ni polycrystals
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Adnan Eghtesad, John D. Shimanek, Shun-Li Shang, Ricardo Lebensohn, Marko Knezevic, Zi-Kui Liu, and Allison M. Beese
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Computational Mathematics ,General Computer Science ,Mechanics of Materials ,General Physics and Astronomy ,General Materials Science ,General Chemistry - Published
- 2022
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30. Correction to 'Understanding the Intrinsic P-Type Behavior and Phase Stability of Thermoelectric α-Mg3Sb2'
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Jorge Paz Soldan Palma, Zi Kui Liu, Vilupanur A. Ravi, Kurt Star, Shun Li Shang, Yi Wang, Pin-Wen Guan, Xiaoyu Chong, Jean-Pierre Fleurial, and Fivos Drymiotis
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Materials science ,Phase stability ,Thermoelectric effect ,Materials Chemistry ,Electrochemistry ,Energy Engineering and Power Technology ,Chemical Engineering (miscellaneous) ,Thermodynamics ,Electrical and Electronic Engineering - Published
- 2020
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31. Synergetic effects of solute and strain in biocompatible Zn-based and Mg-based alloys
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Yuanyuan Guo, Irene J. Beyerlein, Ruifeng Zhang, Shun Li Shang, Zhe Liu, S. H. Zhang, and Dominik Legut
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010302 applied physics ,Materials science ,Polymers and Plastics ,Biocompatibility ,Alloy ,Metals and Alloys ,Thermodynamics ,02 engineering and technology ,Slip (materials science) ,Electronic structure ,engineering.material ,021001 nanoscience & nanotechnology ,01 natural sciences ,Electronic, Optical and Magnetic Materials ,Bond length ,Stacking-fault energy ,Peierls stress ,0103 physical sciences ,Ceramics and Composites ,engineering ,Density functional theory ,0210 nano-technology - Abstract
Zn-based and Mg-based alloys have been considered highly promising biodegradable materials for cardiovascular stent applications due to their excellent biocompatibility and moderate in vitro degradation rates. However, their strength is too poor for use in cardiovascular stents. The strength of these metals can be related to the sizes of the dislocation cores and the threshold stresses needed to activate slip, i.e., the Peierls stress. Using density functional theory (DFT) and an ab initio-informed semi-discrete Peierls–Nabarro model, we investigate the coupled effect of the solute element and mechanical straining on the stacking fault energy, basal dislocation core structures and Peierls stresses in both Zn-based and Mg-based alloys. We consider several biocompatible solute elements, Li, Al, Mn, Fe, Cu, Mg and Zn, in the same atomic concentrations. The combined analysis here suggests some elements, like Fe, can potentially enhance strength in both Zn-based and Mg-based alloys, while other elements, like Li, can lead to opposing effects in Zn and Mg. We show that the effect of solute strengthening and longitudinal straining on SFEs is much stronger for the Zn-based alloys than for the Mg-based alloys. DFT investigations on electronic structure and bond lengths reveal a coupled chemical-mechanical effect of solute and strain on electronic polarization, charge transfer, and bonding strength, which can explain the weak mechanical effect on Zn-based alloys and the variable strengthening effect among these solutes. These findings can provide critical information needed in solute selection in Zn-based and Mg-based alloy design for biomedical applications. more...
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- 2019
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32. Study on impact of Cr and Mo on diffusion of H in 2.25Cr1Mo steel using first-principle calculations
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Chao Fang, Zi Kui Liu, Wenyi Wang, Jianzhu Cao, Shun Li Shang, and Chuan Li
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Nuclear and High Energy Physics ,Materials science ,Hydrogen ,Thermodynamics ,chemistry.chemical_element ,02 engineering and technology ,Activation energy ,021001 nanoscience & nanotechnology ,Thermal diffusivity ,01 natural sciences ,010305 fluids & plasmas ,Nuclear Energy and Engineering ,chemistry ,Impurity ,0103 physical sciences ,Tetrahedron ,First principle ,General Materials Science ,Tritium ,Density functional theory ,0210 nano-technology - Abstract
Chrome-molybdenum steel (2.25Cr1Mo steel) is one of the main materials of a steam generator (SG) in high-temperature reactor-pebblebed modules (HTR-PM). It is essential to analyze the source term of tritium in this material, because the behavior of tritium in a SG is important for performing source term analysis in normal and accident conditions. In this article, the diffusion behavior of H atom in 2.25Cr1Mo steel was calculated to estimate the diffusivity of tritium using first-principles density functional theory. To develop and simplify the model of hydrogen diffusion in 2.25Cr1Mo steel, the impact of Cr and Mo on the diffusion of hydrogen in bcc-Fe were first calculated, all the possible diffusion paths were considered, and the minimum energy path was obtained. The diffusion activation energy and pre-exponential factor of the diffusion coefficient were obtained from Vienna Ab initio Simulation Package combined with the climbing image-nudged elastic band method. The results indicate that the minimum energy path for the impurity H atom is from one tetrahedral interstitial site to an adjacent tetrahedral interstitial site. The function of the diffusion coefficient of H in 2.25Cr1Mo steel with temperature T can be expressed as D = 1.486 × 10 − 7 × ( − 16.350 kJ / mol RT ) (m2/s). The diffusion coefficient of our calculation and some of the previous experiments have an excellent quantitative agreement, which indicates the reliability of our crystalline model and the practicability of the present theoretical approach. More importantly, the computational results in this work can be treated as a good screening method to collect reasonable experimental data, which will provide a good reference for tritium source term evaluation in the SG of the HTR-PM. more...
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- 2019
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33. When a defect is a pathway to improve stability: a case study of the L12 Co3TM superlattice intrinsic stacking fault
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Bin Tang, Jinshan Li, Xidong Hui, Hongchao Kou, Zi Kui Liu, Qiang Feng, Peixuan Li, Jun Wang, William Yi Wang, Laszlo J. Kecskes, Yi Wang, Ying Zhang, and Shun Li Shang
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Phase transition ,Materials science ,Condensed matter physics ,020502 materials ,Mechanical Engineering ,Superlattice ,Charge density ,02 engineering and technology ,0205 materials engineering ,Transition metal ,Mechanics of Materials ,Phase (matter) ,Supercell (crystal) ,General Materials Science ,Ising model ,Stacking fault - Abstract
Effect of solutes of transition metals (TM = Cr, Fe, Hf, Mn, Mo, Nb, Ni, Pt, Rh, Ru, Re, Ta, Ti, V, W, Y and Zr) on the local phase transition between the L12 and D019 structures in superlattice intrinsic stacking fault (SISF) of Co3TM has been investigated. All the models employed herein, i.e. (1) the SISF-containing supercell, (2) the axial nearest-neighbor Ising (ANNI) model, and (3) both the L12- and D019-containing (L12 + D019) supercell, yield the same result regarding the stability of SISF in L12-type Co3TM. In the view of bonding charge density, the atomic and electronic basis of local D019 phase transition in the SISF fault layers of Co3TM are revealed. Especially, the negative SISF energy predicted by the L12 + D019 model suggests that both the SISF fault layers (i.e. the local D019 structure) and the L12 phase of Co3TM can be stabilized through a coupling interaction between the fault layers and the solutes, paving a pathway to stabilize Co-base superalloys via Co3TM precipitate. Moreover, the consist results of ESISF via the ANNI model with the classical SISF-supercell method utilized in first-principles calculations supports the approach to efficiently distinguish various planar faults and predict their corresponding energies, such as SISF, superlattice intrinsic stacking fault, anti-phase boundaries, and so on. more...
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- 2019
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34. An alternative approach to predict Seebeck coefficients: Application to La3−xTe4
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Yongjie Hu, Samad Firdosy, Yi Wang, Long Qing Chen, Vilupanur A. Ravi, Xiaoyu Chong, Zi Kui Liu, Kurt Star, Jean-Pierre Fleurial, Fivos Drymiotis, and Shun Li Shang
- Subjects
010302 applied physics ,Materials science ,Condensed matter physics ,Phonon ,Mechanical Engineering ,Metals and Alloys ,02 engineering and technology ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,Thermoelectric materials ,01 natural sciences ,Thermal expansion ,Condensed Matter::Materials Science ,symbols.namesake ,Mechanics of Materials ,Seebeck coefficient ,0103 physical sciences ,Thermal ,symbols ,Fermi–Dirac statistics ,General Materials Science ,Charge carrier ,0210 nano-technology ,Electrochemical potential - Abstract
A thermodynamic understanding of Seebeck coefficient was demonstrated in terms of electrochemical potential. It divided the contributions to the Seebeck coefficient into two contributions: the effect of thermal electronic excitations due to Fermi distribution and the effect of charge carrier gradient due to thermal expansion. The procedure is illustrated within the rigid band approximation in terms of the electronic density-of-states and the quasiharmonic approximation in terms of the phonon density-of-states. Numerical results were given using the n-type high temperature thermoelectric material La3-xTe4 at x = 0, 0.25, and 0.33 as the prototype at a variety of carrier concentrations. more...
- Published
- 2019
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35. Effects of Hf, Y, and Zr on Alumina Scale Growth on NiAlCr and NiAlPt Alloys
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Zhuoqun Li, Shun Li Shang, Brian Gleeson, Dong Eung Kim, and Zi Kui Liu
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010302 applied physics ,Materials science ,Ionic radius ,Scanning electron microscope ,Bond strength ,020209 energy ,Doping ,technology, industry, and agriculture ,Metals and Alloys ,Oxide ,Analytical chemistry ,02 engineering and technology ,Temperature cycling ,equipment and supplies ,01 natural sciences ,Isothermal process ,Inorganic Chemistry ,chemistry.chemical_compound ,chemistry ,0103 physical sciences ,0202 electrical engineering, electronic engineering, information engineering ,Materials Chemistry ,Grain boundary - Abstract
The effects of Hf, Y, and Zr additions on the growth of a thermally grown alumina scale formed on NiAlCr and NiAlPt alloys were investigated. Isothermal and thermal cycling oxidation experiments were carried out at 1150 °C, and cross sections of the oxidized samples were characterized using scanning electron microscopy. It was observed that single doping as well as co-doping of Hf, Y, and Zr reduces the rate of alumina scale growth on NiAlCr and NiAlPt alloys, with Hf showing a more significant effect than Y or Zr. The following possible contributing factors to these observations were assessed: (1) the ionic size of the minor alloying elements and (2) the bond strength between the doping elements and oxygen in the oxide grain boundaries in terms of formation and melting enthalpies of oxides. It was concluded that the bond strength between the doping elements and oxygen within the oxide grain boundaries plays an important role in retarding the alumina scale growth. more...
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- 2019
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36. Thermodynamic modeling of the Si-Y system aided by first-principles and phonon calculations
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Zhao Xushan, Mao You Chu, Jian Yun Shen, Shun Li Shang, Zhao Zhang, Zi Kui Liu, and Kun Li
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010302 applied physics ,Materials science ,Phonon ,General Chemical Engineering ,0211 other engineering and technologies ,Thermodynamics ,02 engineering and technology ,General Chemistry ,01 natural sciences ,Computer Science Applications ,0103 physical sciences ,Homogeneity (physics) ,Binary system ,CALPHAD ,021102 mining & metallurgy ,Phase diagram ,Eutectic system - Abstract
Thermodynamic modeling of the Si-Y binary system has been performed by the CALPHAD (CALculation of PHAse Diagram) method based on phase diagram and thermochemical data in the literature combined with Gibbs energies of end-members of compounds predicted by first-principles phonon calculations. In particular, non-stoichiometric compounds Si2Y and Si3Y5 are modelled to accommodate their homogeneity ranges in terms of two-sublattice models (Si,Y)2(Si,Y) and (Si)3(Si,Y)5, respectively. Formation of SiY is treated as a peritectic reaction according to experimental results, instead of an eutectic one as described in the previous models. The calculated phase equilibriums and thermodynamic properties are in a satisfactory agreement with available experimental data. more...
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- 2019
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37. Synthesis and understanding of Na11Sn2PSe12 with enhanced ionic conductivity for all-solid-state Na-ion battery
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Hemant P. Yennawar, Shun Li Shang, Donghai Wang, Yue Gao, Thomas E. Mallouk, Haw Tyng Huang, Zhaoxin Yu, Yuguang C. Li, Daiwei Wang, Zi Kui Liu, and Guoxing Li
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Battery (electricity) ,Materials science ,Renewable Energy, Sustainability and the Environment ,Energy Engineering and Power Technology ,02 engineering and technology ,Electrolyte ,Conductivity ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Alkali metal ,Thermal conduction ,01 natural sciences ,0104 chemical sciences ,Ion ,Chemical engineering ,Ionic conductivity ,General Materials Science ,Bond energy ,0210 nano-technology - Abstract
All-solid-state Na-ion batteries (NIBs) that incorporate nonflammable solid-state electrolytes and an inexhaustible alkali metal offer a potential solution to the safety and cost concerns associated with conventional Li-ion batteries that use liquid electrolytes. Na-ion solid-state electrolytes (SSEs) with high ionic conductivity are the key to success for all-solid-state NIBs. Here, we report a new Na-ion SSE, Na11Sn2PSe12, with a superior grain conductivity of 3.04 mS cm−1 and a total ionic conductivity of 2.15 mS cm−1 at 25 °C. Single-crystal X-ray diffraction, first-principles phonon calculations, and the proposed bonding energy model indicate that its superior ionic conductivity stems from the presence of a high density of dispersive Na+ vacancies, three-dimensional Na-ion conduction pathways, and a low bonding energy of the Na+ ion with its neighboring atoms. Na11Sn2PSe12 is used for the first time as the electrolyte in all-solid-state Na-Sn/TiS2 battery cell, which shows excellent rate performance and delivers a high reversible capacity of 66.2 mAh (g of TiS2)−1 after 100 cycles with cycling retention of 88.3% at a rate of 0.1 C at room temperature. more...
- Published
- 2019
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38. From random stacking faults to polytypes: A 12-layer NiSn4 polytype
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Christian Schimpf, P. Kalanke, Zi Kui Liu, C. Wolf, Shun Li Shang, Andreas Leineweber, and Hanka Becker
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Diffraction ,Materials science ,Mechanical Engineering ,Diffusion ,Metals and Alloys ,Stacking ,02 engineering and technology ,Crystal structure ,Atmospheric temperature range ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,0104 chemical sciences ,Tetragonal crystal system ,Crystallography ,Mechanics of Materials ,Group (periodic table) ,Materials Chemistry ,Orthorhombic crystal system ,0210 nano-technology - Abstract
NiSn4 grows in diffusion couples (Ni plates with electrodeposited Sn) in a temperature range from room temperature up to 353 K. Previously, the crystal structure of NiSn4 grown at ambient temperature was identified to be an intermediate stacking variant between the orthorhombic PtSn4-type and the tetragonal β-IrSn4-type structure, with a slight tendency towards the tetragonal type (Schimpf et al., Mater. Design 109 (2016) 324–333). Now it is reported that NiSn4 forming at 333 K and above, exhibits a 12-layer polytype (space group P42/nbc, a = b = 6.250 A, c = 69.00 A) due to ordered incorporation of stacking faults into the structure. This NiSn4 structure was derived by comparison of its diffraction patterns with those of the exhaustively generated NiSn4 polytypes. First-principles calculations on a series of selected NiSn4 polytypes demonstrate that the experimentally observed polytype is energetically favoured as compared to others. more...
- Published
- 2019
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39. Atomic-scale unveiling of strengthening in interstitial solid soluted Nb-rich TiAl alloys
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Hui Xue, Yongfeng Liang, Shun-Li Shang, Zi-Kui Liu, and Junpin Lin
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Mechanics of Materials ,Mechanical Engineering ,Materials Chemistry ,Metals and Alloys - Published
- 2022
- Full Text
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40. Insight into ideal shear strength of Ni-based dilute alloys using first-principles calculations and correlational analysis
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John Shimanek, Allison Beese, Shun-Li Shang, and Zi-Kui Liu
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Condensed Matter::Soft Condensed Matter ,Condensed Matter - Materials Science ,Condensed Matter::Materials Science ,Computational Mathematics ,General Computer Science ,Mechanics of Materials ,Materials Science (cond-mat.mtrl-sci) ,FOS: Physical sciences ,General Physics and Astronomy ,General Materials Science ,General Chemistry - Abstract
The present work examines the effect of alloying elements (denoted X) on the ideal shear strength for 26 dilute Ni-based alloys, Ni$_{11}$X, as determined by first-principles calculations of pure alias shear deformations. The variations in ideal shear strength are quantitatively explored with correlational analysis techniques, showing the importance of atomic properties such as size and electronegativity. The shear moduli of the alloys are affirmed to show a strong linear relationship with their ideal shear strengths, while the shear moduli of the individual alloying elements were not indicative of alloy shear strength. Through combination with available ideal shear strength data on Mg alloys, a potential application of the Ni alloy data is demonstrated in the search for a set of atomic features suitable for machine learning applications to mechanical properties. As another illustration, the predicted Ni ideal shear strengths play a key role in a predictive multiscale framework for deformation behavior of single crystal alloys at large strains, as shown by simulated stress-strain curves., Comment: Associated data at https://doi.org/10.5281/zenodo.5497912 more...
- Published
- 2022
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41. Atomic Control of Active Site Ensembles in Ordered Alloys to Enhance Hydrogenation Selectivity
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Randall J. Meyer, Anish Dasgupta, Shun-Li Shang, Hoaran He, Robert M. Rioux, Rushi Gong, Zi-Kui Liu, Michael J. Janik, and Eric K. Zimmerer
- Subjects
Materials science ,biology ,biology.protein ,Active site ,Selectivity ,Combinatorial chemistry - Abstract
Intermetallic compounds offer unique opportunities for atom-by-atom manipulation of catalytic ensembles through precise stoichiometric control. The [Pd, (M), Zn] γ-brass phase allows for controlled synthesis of Pd-M-Pd catalytic sites (M = Zn, Pd, Cu, Ag and Au) isolated in an inert Zn matrix. These multi-atom heteronuclear active sites are catalytically distinct from Pd single atoms and fully coordinated Pd. We quantify the unexpectedly large effect of active site composition (i.e., identity of M atom in Pd-M-Pd sites) on ethylene selectivity during acetylene semi-hydrogenation. Subtle stoichiometric control demonstrates Pd-Pd-Pd sites are active for ethylene hydrogenation, whereas Pd-Zn-Pd sites show no measurable ethylene to ethane conversion. Agreement between experimental and density functional theory predicted activities and selectivities demonstrates precise control of Pd-M-Pd active site composition. The diversity and well-defined structure of intermetallics can be utilized to design active sites assembled with atomic-level precision. more...
- Published
- 2021
- Full Text
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42. Atomic control of active-site ensembles in ordered alloys to enhance hydrogenation selectivity
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Anish, Dasgupta, Haoran, He, Rushi, Gong, Shun-Li, Shang, Eric K, Zimmerer, Randall J, Meyer, Zi-Kui, Liu, Michael J, Janik, and Robert M, Rioux
- Subjects
Catalytic Domain ,Alloys ,Hydrogenation ,Ethylenes ,Palladium - Abstract
Intermetallic compounds offer unique opportunities for atom-by-atom manipulation of catalytic ensembles through precise stoichiometric control. The (Pd, M, Zn) γ-brass phase enables the controlled synthesis of Pd-M-Pd catalytic sites (M = Zn, Pd, Cu, Ag and Au) isolated in an inert Zn matrix. These multi-atom heteronuclear active sites are catalytically distinct from Pd single atoms and fully coordinated Pd. Here we quantify the unexpectedly large effect that active-site composition (that is, identity of the M atom in Pd-M-Pd sites) has on ethylene selectivity during acetylene semihydrogenation. Subtle stoichiometric control demonstrates that Pd-Pd-Pd sites are active for ethylene hydrogenation, whereas Pd-Zn-Pd sites show no measurable ethylene-to-ethane conversion. Agreement between experimental and density-functional-theory-predicted activities and selectivities demonstrates precise control of Pd-M-Pd active-site composition. This work demonstrates that the diversity and well-defined structure of intermetallics can be used to design active sites assembled with atomic-level precision. more...
- Published
- 2021
43. Thermodynamic re-modelling of the Cu–Nb–Sn system: Integrating the nausite phase
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Jonas Lachmann, Mario J. Kriegel, Andreas Leineweber, Shun-Li Shang, and Zi-Kui Liu
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General Chemical Engineering ,General Chemistry ,Computer Science Applications - Published
- 2022
- Full Text
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44. Thermodynamic Properties of the Nd-Bi System Via Emf Measurements, DFT Calculations, and CALPHAD Modeling
- Author
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Hui Sun, Zi Kui Liu, Timothy Lichtenstein, Nathan D. Smith, Brandon Bocklund, Adam M. Krajewski, Sanghyeok Im, Shun Li Shang, and Hojong Kim
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Activity coefficient ,Materials science ,Differential scanning calorimetry ,Electromotive force ,Thermodynamics ,Density functional theory ,Liquidus ,EMF measurement ,CALPHAD ,Phase diagram - Abstract
Thermodynamic properties of the Nd-Bi system were investigated using a combination of experimental measurements, first-principles calculations based on density functional theory (DFT), machine learning (ML) predictions, and calculation of phase diagrams (CALPHAD) modeling. The electromotive force (emf) of Nd-Bi alloys in molten LiCl-KCl-NdCl3 at 773–973 K was measured via coulometric titration of Nd in Bi for the determination of thermochemical properties such as activity coefficients and solubilities of Nd in Bi. A new peritectic reaction of [liquid + NdBi2 = Nd3 Bi7] at 774 K was confirmed using differential scanning calorimetry, structural (X-ray diffraction), and microstructural (scanning electron microscopy) analyses. The unknown crystal structure of NdBi2 was suggested to be a mixture of the anti-La2Sb configuration and the La2Te-type configuration based on ML predictions for over 26,000 AB2-type configurations together with DFT-based verifications. Using the newly acquired experimental data and DFT-based calculations, the thermodynamic description of the Nd-Bi system was remodeled, and a more complete Nd-Bi phase diagram was calculated, including the Nd3Bi7 compound, invariant transition reactions, and liquidus temperatures. more...
- Published
- 2021
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45. Anisotropic Fano resonance in the Weyl semimetal candidate LaAlSi
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Xiaoqi Pang, Riichiro Saito, Kunyan Zhang, Tong Wang, Shengxi Huang, Mingda Li, Fei Han, Zi Kui Liu, Shun Li Shang, and Nguyen T. Hung
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Physics ,Condensed matter physics ,Phonon ,Weyl semimetal ,Fano resonance ,02 engineering and technology ,Fermion ,021001 nanoscience & nanotechnology ,01 natural sciences ,Semimetal ,symbols.namesake ,0103 physical sciences ,symbols ,010306 general physics ,0210 nano-technology ,Electronic band structure ,Raman spectroscopy ,Kohn anomaly - Abstract
Topological Weyl semimetal (WSM) is a solid-state realization of chiral Weyl fermions, whose phonon behaviors provide in-depth knowledge of their electronic properties. In this work, anisotropic Fano resonance is observed in a type-II WSM candidate LaAlSi by polarized Raman spectroscopy. The asymmetric line shape occurs for the ${B}_{1}^{2}$ phonon mode of LaAlSi only for 488- and 532-nm laser excitations but not for 364-, 633-, and 785-nm excitations, suggesting the excitation selectivity. The asymmetry, frequency, and linewidth of the ${B}_{1}^{2}$ phonon mode, along with the spectral background, all show fourfold rotational symmetry as a function of the polarization angle in the polarized Raman spectra. While the shift of Raman frequency in a metal or semimetal is typically attributed to Kohn anomaly, here we show that the anisotropic frequency shift in LaAlSi cannot be explained by the effect of Kohn anomaly, but potentially by the anisotropic scattering background of Fano resonance. Origins of the excitation-energy dependence and anisotropic behavior of the Fano resonance are discussed by the first-principles calculated electronic band structure and phonon dispersion. more...
- Published
- 2020
- Full Text
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46. Thermodynamic properties and phase stability of the Ba-Bi system: A combined computational and experimental study
- Author
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Zi Kui Liu, Pin-Wen Guan, Jinming Liu, Cassie Marker, Shun Li Shang, Nicole E. Orabona, Nathan D. Smith, and Hojong Kim
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Phase transition ,Materials science ,Mechanical Engineering ,Metals and Alloys ,Thermodynamics ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,0104 chemical sciences ,Gibbs free energy ,symbols.namesake ,Mechanics of Materials ,Phase (matter) ,Materials Chemistry ,symbols ,Density functional theory ,Molten salt ,0210 nano-technology ,CALPHAD ,Phase diagram ,Eutectic system - Abstract
The thermodynamic properties and phase stability of the Ba-Bi system are investigated computationally and experimentally in the present work. The enthalpies of formation and the finite temperature thermodynamic properties of seven compounds are predicted by first-principles calculations based on density functional theory (DFT), indicating five compounds (BaBi3, Ba11Bi10, Ba4Bi3, Ba5Bi3, and Ba2Bi) to be stable. Phase relations at 773 K and 858 K with composition xBa = 0.90 are established by isothermal annealing and powder X-ray diffraction (XRD) to clarify the previously observed phase transition at 796 K. The extremely low chemical activity of Ba in liquid for a wide range of temperatures and compositions indicates very strong short-range ordering in the liquid phase which is modeled in the present work by introducing the Ba4Bi3 and BaBi3 associates in the liquid phase. Both thermodynamic and phase equilibrium data are then used to evaluate the model parameters in Gibbs energy functions of the five stable compounds and three solution phases of liquid, bcc, and rhombohedral phases by the CALPHAD (CALculation of PHAse Diagram) technique. The present work shows that the Ba-Bi system consists of three eutectic reactions, two peritectic reactions, one peritectoid reaction, and two congruent reactions, as well as that the concentrations of associates are very high in the liquid phase with very low concentration of atomic Ba, which provides the fundamental understanding as to why Bi can be used to remove Ba ions from molten salt solutions. more...
- Published
- 2019
- Full Text
- View/download PDF
47. Realization of Epitaxial Thin Films of the Topological Crystalline Insulator Sr
- Author
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Yanjun, Ma, Anthony, Edgeton, Hanjong, Paik, Brendan D, Faeth, Christopher T, Parzyck, Betül, Pamuk, Shun-Li, Shang, Zi-Kui, Liu, Kyle M, Shen, Darrell G, Schlom, and Chang-Beom, Eom
- Abstract
Topological materials are derived from the interplay between symmetry and topology. Advances in topological band theories have led to the prediction that the antiperovskite oxide Sr
- Published
- 2020
48. First-principles calculations and thermodynamic modelling of long periodic stacking ordered (LPSO) phases in Mg-Al-Gd
- Author
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Austin Ross, Hongyeun Kim, Zi Kui Liu, Yi Wang, Laszlo J. Kecskes, and Shun Li Shang
- Subjects
010302 applied physics ,Work (thermodynamics) ,Materials science ,Phase stability ,Alloy ,Stacking ,Thermodynamics ,02 engineering and technology ,engineering.material ,021001 nanoscience & nanotechnology ,Mole fraction ,01 natural sciences ,0103 physical sciences ,Cluster (physics) ,engineering ,General Materials Science ,0210 nano-technology ,CALPHAD ,Phase diagram - Abstract
In the present work, thermodynamic modelling of four long periodic stacking ordered (LPSO) phases, i.e., 10H, 18R, 14H, and 24R, in the Mg-Al-Gd system was performed using the CALPHAD (calculation of phase diagram) approach with input from the present first-principles calculations and experimental data in the literature. Sublattice models were developed to describe these LPSO phases. Especially, an L12-type clusters in the FCC stacking layers of LPSO phases and the atomic occupancy in the center of L12 cluster were considered based on experimental observations and energetics from first-principles calculations. The calculated phase equilibrium results are in good agreement with experiments about the phase stability of 14H and 18R and the mole fraction of Gd and Al in these LPSO phases. The present modeling provides a new approach to describe the thermodynamic properties of LPSO phases and can be applied to other alloy systems. more...
- Published
- 2018
- Full Text
- View/download PDF
49. Understanding the Intrinsic P-Type Behavior and Phase Stability of Thermoelectric α-Mg3Sb2
- Author
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Jorge Paz Soldan Palma, Pin-Wen Guan, Zi Kui Liu, Shun Li Shang, Jean-Pierre Fleurial, Kurt Star, Fivos Drymiotis, Vilupanur A. Ravi, Xiaoyu Chong, and Yi Wang
- Subjects
Phase boundary ,Materials science ,Condensed matter physics ,Phase stability ,Energy Engineering and Power Technology ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Thermoelectric materials ,01 natural sciences ,0104 chemical sciences ,Thermoelectric effect ,Materials Chemistry ,Electrochemistry ,Chemical Engineering (miscellaneous) ,Electrical and Electronic Engineering ,Impurity doping ,0210 nano-technology - Abstract
α-Mg3Sb2 is an excellent thermoelectric material through excess-Mg addition and n-type impurity doping to overcome its persistent p-type behavior. It is generally believed that the role of excess-M... more...
- Published
- 2018
- Full Text
- View/download PDF
50. A first-principles based description of the Hf-Ni system supported by high-temperature synchrotron experiments
- Author
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Matthew J. Kramer, Thomas Gheno, Xuan L. Liu, Zi Kui Liu, Pravat Kumar Ray, Shun Li Shang, Greta Lindwall, Bi Cheng Zhou, Brian Gleeson, and Austin Ross
- Subjects
010302 applied physics ,Work (thermodynamics) ,Materials science ,Diffusion ,Thermodynamics ,02 engineering and technology ,Crystal structure ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,Synchrotron ,law.invention ,law ,Phase (matter) ,0103 physical sciences ,Binary system ,Physical and Theoretical Chemistry ,Solubility ,0210 nano-technology ,Instrumentation ,CALPHAD - Abstract
Hf-Ni is an important binary system for high temperature alloys and shape memory alloys which has been investigated several times in the literature but often using samples of Hf contaminated by Zr. The thermodynamics of this system are remodeled in this work based on first-principles calculations and additional experiments using Hf with relatively low Zr contamination (0.25 wt. %). Diffusion couples in the Ni-rich portion of the Hf-Ni system heat treated at 1173, 1273 and 1373 K are used to measure phase stability and Hf solubility in the fcc phase. The solubility observed in fcc Ni from Ni/Ni50Hf50 (at.%) diffusion couples is larger than that observed in previous experiments. These results are the only source fit to during modeling of the fcc solubility to mitigate effects from Zr contamination. Data in the literature suggests that the high temperature crystal structure of the B33 NiHf phase is, in fact, the B2 structure. High temperature synchrotron measurements provide confirmation of this crystal structure. Modeling of the B2 phase was aided by first-principles calculations using special quasi-random structures (SQS). The present CALPHAD model will prove useful when designing shape memory alloys containing Hf and when modeling the Hf activity in Ni-base high temperature alloys. more...
- Published
- 2018
- Full Text
- View/download PDF
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