Search

In this work, global search for crystal structures of ternary Mg-Sc-H hydrides (Mg$_x$Sc$_y$H$_z$) under high pressure ($100 \le P \le 200$ GPa) were performed using the evolutionary algorithm and first-principles calculations. Based on them, we computed the thermodynamic convex hull and pressure-dependent phase diagram of Mg$_x$Sc$_y$H$_z$ for $z/(x+y) < 4$. We have identified the stable crystal structures of four thermodynamically stable compounds with the higher hydrogen content, i.e., $R\bar{3}m$-MgScH$_{6}$, $C2/m$-Mg$_{2}$ScH$_{10}$, $Immm$-MgSc$_{2}$H$_{9}$ and $Pm\bar{3}m$-Mg(ScH$_{4}$)$_{3}$. Their superconducting transition temperatures were computationally predicted by the McMillan-Allen-Dynes formula combined with first-principles phonon calculations. They were found to exhibit superconductivity; among them, $R\bar{3}m$-MgScH$_{6}$ was predicted to have the highest $T_{c}$ (i.e. 23.34 K) at 200 GPa., 7 pages, 5 figures, 1 Supplemental Material

Based on recent studies regarding high-temperature (high-$T_c$) La-Y ternary hydrides (e.g., $P{\bar{1}}$-La$_2$YH$_{12}$, $Pm{\bar{3}}m$-LaYH$_{12}$, and $Pm{\bar{3}}m$-(La,Y)H$_{10}$ with a maximum $T_c \sim 253$ K), we examined the phase and structural stabilities of the (LaH$_6$)(YH$_6$)$_y$ series as high-$T_c$ ternary hydride compositions using a genetic algorithm and $\it ab$ $\it initio$ calculations. Our evaluation showed that the $Pm\bar{3}m$-LaYH$_{12}$ reported in the previous study was unstable during decomposition into $R\bar{3}c$-LaH$_{6}$ + $Im\bar{3}m$-YH$_{6}$. We also discovered new crystal structures, namely $Cmmm$-LaYH$_{12}$ ($y=1$), $R\bar{3}c$-LaYH$_{12}$ ($y=1$), $Cmmm$-LaY$_3$H$_{24}$ ($y=3$), and $R\bar{3}$-LaY$_3$H$_{24}$ ($y=3$), showing stability against such decomposition. While $R\bar{3}c$ ($y=1$) and $R\bar{3}$ ($y=3$) did not exhibit superconductivity owing to the extremely low density of states at the Fermi level, $Cmmm$ phases exhibited a $T_{c}$ of approximately 140~K at around 200~GPa owing to the extremely high electron--phonon coupling constant ($\lambda$ = 1.876 for LaYH$_{12}$). By the twice longer stacking for $Cmmm$-LaY$_3$H$_{24}$, the coupling constant increased owing to the chemical pressure of Y, leading to a slightly increased $T_{c}$., Comment: 13 pages

A growing number of papers are published in the area of superconducting materials science. However, novel text and data mining (TDM) processes are still needed to efficiently access and exploit this accumulated knowledge, paving the way towards data-driven materials design. Herein, we present SuperMat (Superconductor Materials), an annotated corpus of linked data derived from scientific publications on superconductors, which comprises 142 articles, 16052 entities, and 1398 links that are characterised into six categories: the names, classes, and properties of materials; links to their respective superconducting critical temperature (Tc); and parametric conditions such as applied pressure or measurement methods. The construction of SuperMat resulted from a fruitful collaboration between computer scientists and material scientists, and its high quality is ensured through validation by domain experts. The quality of the annotation guidelines was ensured by satisfactory Inter Annotator Agreement (IAA) between the annotators and the domain experts. SuperMat includes the dataset, annotation guidelines, and annotation support tools that use automatic suggestions to help minimise human errors., Luca Foppiano, Sae Dieb, Akira Suzuki, Pedro Baptista de Castro, Suguru Iwasaki, et al.. SuperMat: Construction of a linked annotated dataset from superconductors-related publications. 2021. ⟨hal-03101177v3⟩

Recently, a massive magnetocaloric effect near the liquefaction temperature of hydrogen has been reported in the ferromagnetic material HoB$_{2}$. Here we investigate the effects of Dy substitution in the magnetocaloric properties of Ho$_{1-x}$Dy$_{x}$B$_{2}$ alloys ($\textit{x}$ = 0, 0.3, 0.5, 0.7, 1.0). We find that the Curie temperature ($\textit{T}$$_{C}$) gradually increases upon Dy substitution, while the magnitude of the magnetic entropy change |$\Delta \textit{S}_{M}$| at $\textit{T}$ = $\textit{T}_{C}$ decreases from 0.35 to 0.15 J cm$^{-3}$ K$^{-1}$ for a field change of 5 T. Due to the presence of two magnetic transitions in these alloys, despite the change in the peak magnitude of |$\Delta \textit{S}_{M}$|, the refrigerant capacity ($\textit{RC}$) and refrigerant cooling power ($\textit{RCP}$) remains almost constant in all doping range, which as large as 5.5 J cm$^{-3}$ and 7.0 J cm$^{-3}$ for a field change of 5 T. These results imply that this series of alloys could be an exciting candidate for magnetic refrigeration in the temperature range between 10-50 K., Comment: 19 pages, 5 figures, 2 tables

We fabricate gas-atomized particles by inductively melting electrode rods of HoB2-x (x = -0.3, 0, 0.3, and 1.0) and investigate the effect of non-stoichiometry on the phase fraction, microstructure, and physical properties. Shifting the stoichiometric ratio of the electrode rod to the B (Ho)-rich side increases HoB4 (Ho) phase in the resulting atomized particles. Even if the atomized particles contain 15-20 weight percent (wt.%) of the impurity phase, the influence of which on the physical properties is less severe: the maximum value of the magnetic entropy change is only reduced by 10% compared to HoB2.0 particles. We further find that the ductile Ho phase exists so as to fill the space between the brittle HoB2 phases in the atomized particles, which may be beneficial to the mechanical properties of the particles. Our findings suggest that it would be better to use the Ho-rich electrode rods than the stoichiometric ones to produce HoB2-x particles with more suitable properties as a magnetic refrigerant for magnetic refrigeration systems.

For performing successful measurements within limited experimental time, efficient use of preliminary data plays a crucial role. This work shows that a simple feedforward type neural networks approach for learning preliminary experimental data can provide quick access to simulate the experiment within the learned range. The approach is especially beneficial for physical properties measurements with scanning on multiple axes, where derivative or integration of data are required to obtain the objective quantity. Due to its simplicity, the learning process is fast enough for the users to perform learning and simulation on-the-fly by using a combination of open-source optimization techniques and deep-learning libraries. Here such a tool for augmenting the experimental data is proposed, aiming to help researchers to decide the most suitable experimental conditions before performing costly experiments in real. Furthermore, this tool can also be used from the perspective of taking advantage of reutilizing and repurposing previously published data, accelerating data-driven exploration of functional materials., Comment: 19 pages, 5 figures + 7 pages of Supporting Information

The processing of promising magnetocaloric materials into spheres is one of the important issues on developing high-performance magnetic refrigeration systems. In the present study, we achieved in producing spherical particles of a giant magnetocaloric compound HoB2 by a crucible-free gas atomization process, despite its high melting point of 2350 C. The particle size distribution ranges from 100 to 710 micrometers centered at 212-355 micrometers with the highest yield of 14-20wt% of total melted electrode, which is suitable for magnetic refrigeration systems. The majority of the resulting particles are mostly spherical with no contamination during the processing, while unique microstructures are observed on the surface and inside. These spherical particles exhibit sharp magnetic transitions and huge magnetic entropy change of 0.34 J cm^{-3} K^{-1} for a magnetic field change of 5 T at 15.5 K. The high sphericality and the high magnetocaloric performance suggest that the HoB2 gas-atomized particles have good potential as magnetic refrigerants for use in magnetic refrigerators for hydrogen liquefaction., Comment: 6pages(double column), 6 figures

Data-driven exploration for pressure-induced superconductors was performed based on the high-throughput first-principles screening of electronic band structures. In the screening conditions, we foc...

Analysis of XRD diffraction patterns is one of the keystones of materials science and materials research. With the advancement of data-driven methods for materials design, candidate materials can be quickly screened for the study of a desired physical property. Efficient methods to automatically analyze and identify phases present in a given pattern, are paramount for the success of this new paradigm. To aid this process, the open source python package Xray Estimation and Refinement Using Similarity (XERUS) for semi-automatic/automatic phase identification is presented. XERUS takes advantages of open crystal structure databases, not relying on proprietary databases, to obtain crystal structures on the fly, being then chemical space agnostic. By wrapping around GSASII, it can automatically simulate patterns and calculate similarity measures used for phase identification. Our approach is simple and quick but also applicable to multiphase identification, by coupling the similarity calculations with quick refinements followed by an iterative peak removal process. XERUS is shown in action in four different experimental datasets and also it is benchmarked against a recently proposed deep learning method for a mixture dataset covering the Li-Mn-O-F chemical space. XERUS will be freely available on https://www.github.com/pedrobcst/Xerus/

Recently, ${\mathrm{HoB}}_{2}$ was discovered to undergo a gigantic magnetic entropy change; the largest $|\mathrm{\ensuremath{\Delta}}{S}_{M}|=40.1\phantom{\rule{0.16em}{0ex}}\mathrm{J}\phantom{\rule{0.16em}{0ex}}{\mathrm{kg}}^{\ensuremath{-}1}\phantom{\rule{4pt}{0ex}}{\mathrm{K}}^{\ensuremath{-}1}$ ($0.35\phantom{\rule{0.16em}{0ex}}\mathrm{J}\phantom{\rule{0.16em}{0ex}}{\mathrm{cm}}^{\ensuremath{-}3}\phantom{\rule{4pt}{0ex}}{\mathrm{K}}^{\ensuremath{-}1}$) in magnetocaloric materials studied for hydrogen liquefaction [P. Baptista de Castro et al., NPG Asia Mater. 12, 35 (2020)]. In this study, in order to investigate the origin of the gigantic $|\mathrm{\ensuremath{\Delta}}{S}_{M}|$ in ${\mathrm{HoB}}_{2}$, we studied the magnetic orderings by neutron diffraction with an enriched powder sample of ${\mathrm{Ho}}^{11}{\mathrm{B}}_{2}$. Our experimental results showed the onset of ferromagnetic long-range order below ${T}_{C}=15\phantom{\rule{0.16em}{0ex}}\mathrm{K}$. For the second phase transition at ${T}_{2}=11\phantom{\rule{0.16em}{0ex}}\mathrm{K}$, the spin reorientation occurs, and the temperature dependence of the total magnetic moment of ${\mathrm{Ho}}^{3+}$ shows a kink anomaly, which is typically seen in compounds with quadrupolar ordering. In addition, the temperature dependence of the ferromagnetic short-range order above ${T}_{C}$ is strongly related to that of the magnetic entropy change in ${\mathrm{HoB}}_{2}$. These results infer that the gigantic $|\mathrm{\ensuremath{\Delta}}{S}_{M}|$ in ${\mathrm{HoB}}_{2}$ is caused by (i) the spin reorientation transition, which is likely associated with quadrupolar ordering, giving the additional contribution to $|\mathrm{\ensuremath{\Delta}}{S}_{M}|$ at the lower phase transition temperature, ${T}_{2}=11\phantom{\rule{0.16em}{0ex}}\mathrm{K}$, and (ii) the large FM fluctuation above ${T}_{C}$ with origins in the strong suppression of the FM long-range order.

We report the fabrication of ErAl2 magnetocaloric wires by a powder-in-tube method (PIT) and the evaluation of magnetic entropy change through magnetization measurements. The magnetic entropy change of ErAl2 PIT wires exhibits similar behavior to the bulk counterpart, while its magnitude is reduced by the decrease in the volume fraction of ErAl2 due to the surrounding non-magnetic sheaths. We find that another effect reduces the magnetic entropy change of the ErAl2 PIT wires around the Curie temperature, and discuss its possible origin in terms of a correlation between magnetic properties of ErAl2 and mechanical properties of sheath material., Comment: This is the version of the article before peer review or editing, as submitted by an author to {insert name of Journal}. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at {https://dx.doi.org/10.1088/1361-6463/ab5c71}

To optimize the giant magnetocaloric properties of HoB2, we synthesized and characterized the magnetocaloric properties of Ho1-xGdxB2 (0.1 ≤ x ≤ 0.4) alloys. We found out that Gd enters stoichiometrically and randomly into the Ho site, leading to a Vegard-type structural change. The addition of spherical S7/2 Gd3+ moments prompts an enhancement in Curie temperature from 15 K to 30 K (at x = 0.4), a reduction in peak value of the magnetic entropy change, from 0.35 (40.1) to 0.17 (20.2) J cm−3 K−1 (J kg−1 K−1), and a broadening of the magnetic entropy change curves. The overall influence is a relatively high refrigerant capacity and relative cooling power, peaking at 6.07 (711) and 7.68 (899) J cm−3 (J kg−1) for x = 0.2, and an extension of the thermal working range to higher temperatures. Unlike Ho1−xDyxB2 alloys, the Gd substituted samples show no magnetic hysteresis. Furthermore, scaling analysis of the entropy curves suggests a second-order phase transition for the ferromagnetic transition in these alloys. Thus, Ho1-xGdxB2 alloys are potential candidates for cryogenic refrigeration applications.

We report the adiabatic temperature change in ErAl2 magnetocaloric wires fabricated by a powder-in-tube (PIT) process. The adiabatic temperature change of the PIT wires is found to be determined by not only the volume fraction of ErAl2 core but also the magnitude relationship between the specific heat of the ErAl2 core and the metal sheath. We propose a quantitative analysis method for calculating the temperature and core volume fraction dependence of adiabatic temperature change in the PIT wire, whose formula is applicable to also various magnetocaloric composites, useful to estimate the magnetocaloric response prior to fabrication., Comment: 14 pages, 5 figures

Here we firstly report the pressure-induced superconductivity in phase change materials SnSb2Te4. Single crystals of SnSb2Te4 were grown using a conventional melting-down method. The resistance under pressure was measured using an originally designed diamond anvil cell with boron-doped diamond electrodes. The temperature dependence of the resistance under different pressures has been measured up to 32.6 GPa. The superconducting transition of SnSb2Te4 appeared at 2.1 K ([Formula: see text]) under 8.1 GPa, which was further increased with applied pressure to a maximum onset transition temperature 7.4 K under 32.6 GPa.