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A molecular dynamics simulation is performed to investigate the icosahedron in Mg 70 Zn 30 metallic glass during solidification at the cooling rate of 1 × 10 13  K/s. It is found that the 1551, 1541 and 1431 bond-types are closely related to 13-atom icosahedron-like clusters. Two kinds of clusters are very similar to full icosahedron in geometry. The three clusters can transform into each other by changing one bond between a pair of outer atoms. One distorted icosahedron act as the intermediate between the two others. This work provides an insight into the glass formation in alloy from the cluster-level structural viewpoint and will shed light on developing more metallic glasses. [ABSTRACT FROM AUTHOR]

In the realm of semiconductor materials, the integration of graphene (Gr) and gallium nitride (GaN) has emerged as a promising avenue for enhancing device performance. In this study, a Gr/GaN layered nanocomposite was constructed using molecular dynamics simulation and the LAMMPS code. Diamond abrasive was pressed into the composite at a speed of 50 m/s at 300 K, followed by ultrasonic vibration-assisted polishing on the (0001) plane along the [ 0 1 ‾ 10 ] direction. By rigorously exploring various factors such as number of Gr layers, vibration amplitudes, vibration frequencies and grinding speeds, the study elucidates the intricate mechanisms governing material removal and subsurface damage. Key findings reveal optimal processing conditions, including three layers of Gr, an amplitude of 5 Å, a vibration frequency of 80 GHz and a grinding speed of 100 m/s, which result in enhanced material removal rates and improved surface quality. Additionally, the insertion of Gr layers within the GaN matrix demonstrates a remarkable reduction in friction and wear rates, highlighting the potential for enhancing device reliability and performance. This comprehensive investigation not only advances our understanding of ultrasonic vibration-assisted grinding processes but also underscores the transformative impact of Gr/GaN composites in semiconductor device fabrication. [Display omitted] • Graphene-containing composites exhibit enhanced wear resistance and reduced wear rate. • Temperature and friction variations in UVAP resemble sinusoidal patterns. • The graphene layer presence results in nearly uniform thickness of the subsurface damage layer. • Higher amplitudes result in increased material removal, albeit with higher severity of subsurface damage layers. • Elevated velocities raise regional temperature, affecting atom removal quantity and subsurface quality. [ABSTRACT FROM AUTHOR]

• The topologically close–packed (TCP) atoms dominate in undercooled Zr liquid. • The TCP atoms are energetic and structural favourable and then stabilize super-cooled liquid. • Three stages between TCP and BCC competition process can be observed. • Crystallization cannot occur until the TCP atoms with T 5 > 1/3 drops in number and interconnect. The crystallization of undercooled liquid zirconium (Zr) during isothermal relaxation was investigated by molecular dynamics simulation. In particular, the dynamic competition mechanism between the topologically close–packed (TCP) and body–centered cubic (BCC) structures during crystallization was deeply studied using the atomic energy, the pair distribution function and the largest standard cluster analysis (LaSCA). The study found that TCP clusters, rather than icosahedral clusters, play an important role in hindering the crystallization of the undercooled liquid. The TCP clusters with T 5 = n 5 /(n 4 + n 5 + n 6) > 1/3 (where n 4 , n 5 and n 6 represent the number of common neighbor sub-cluster: 444, 555 and 666 respectively) stabilize the undercooled liquid and prevent crystallization; while the other TCPs exhibits an evolution trend similar to that of BCC-like clusters. Furthermore, three stages of the competition process between TCP and BCC structures can be observed, and crystallization does not happen until the number of major TCP clusters with T 5 > 1/3 decreases and the average degree of interconnection among them weakens. [ABSTRACT FROM AUTHOR]

• With a crystallization-like E-T curve Ni 50 Ag 50 amorphization includes a LLT and a LST. • The average cutoff distance exported by LaSCA is useful in identifying state transitions. • LLT can be identified by the evolution of SRO and MRO structures, where MRO shows the glass feature. • In LST, TCP-based MRO and TLRO structures grow rapidly. • TCP structures reflect the essential nature of amorphous systems more effectively than ICOs. A molecular dynamics simulation of rapid cooling at a cooling rate of 1011 K/s for Ni 50 Ag 50 alloys was conducted. The rapid cooling process was analyzed by using the system energy, the pair distribution function, and the largest standard cluster analysis. It is found that with a crystallization-like energy curve the solidification of Ni 50 Ag 50 alloy experiences a liquid-liquid and a liquid-solid transition (LLT and LST), finally result in an amorphous solid. In LLT stage the topologically close-packed (TCP) short-range order structures of both crystal (S666) and glass (S555) increase; whereas only glass medium-range order structures are formed. TCP-based long-range order (LRO) structures of glass do not increase until the beginning of the LST. Even in solid (T < T g) the LRO parameter based on ICO structures fluctuates violently, while that based on TCP structures is quite stable. Therefore, TCP not only is the basic structural characteristics of disordered system but also reasonably represents the metastability of metallic glasses. These findings not only clarify the importance of LLT for the glass forming ability of alloys, but also fully demonstrate the effectiveness and necessity of TCP structures for describing the structure of amorphous systems. [ABSTRACT FROM AUTHOR]

Two-phase Îł -TiAl/ α 2-Ti3Al lamellar intermetallics have attracted considerable attention because of their excellent strength and plasticity. However, the exact deformation mechanisms remain to be investigated. In this paper, a solidified lamellar Tiâ€"Al alloy with lamellar orientation at 0°, 17°, and 73° with respect to the loading direction was stretched by utilizing molecular dynamics (MD) simulations. The results show that the mechanical properties of the sample are considerably influenced by solidified defects and tensile directions. The structure deformation and fracture were primarily attributed to an intrinsic stacking fault (ISF) accompanied by the nucleated Shockley dislocation, and the adjacent extrinsic stacking fault (ESF) and ISF formed by solidification tend to form large HCP structures during the tensile process loading at 73°. Moreover, cleavage cracking easily occurs on the Îł / α 2 interface under tensile deformation. The fracture loading mechanism at 17° is grain boundary slide whereas, at 73° and 0°, the dislocation piles up to form a dislocation junction. [ABSTRACT FROM AUTHOR]

High‐quality TiAl alloy is used to fabricate aerospace equipment with excellent mechanical properties because of its interesting properties, including low density, high specific yield strength, and better corrosion resistance. However, the fabrication of high‐quality TiAl alloy is challenging because the connection mechanism between different types of clusters in TiAl alloy during the rapid cooling process is not clear. This study uses molecular dynamics (MD) simulation methods to study the connection models of icosahedral (ICO) structures and other defective ICO structures at different cooling rates. The ICO structures represent the short‐range ordered structure in the system. Moreover, the complex connections between the ICO and its defective structures constitute the basic structural features of TiAl metallic glass. The results show that the connections between ICO and its defective structures differ significantly with the cooling rate. It is easier to form a more complex nanostructure connected by the ICO structures with higher proportion of Al central atoms at the lower cooling rate. As the temperature drops at the same rate, the number of Al central atoms with smaller atomic radius in the icosahedrons increases gradually, giving them an absolute advantage. [ABSTRACT FROM AUTHOR]

[Display omitted] • Graphene enables copper nanodroplets to form hexagonal close-packed layers. • The TCP atoms in copper nanodroplets hinders the formation of crystal atoms. • Graphene improves the temperature and life-time of the liquid–solid transition. • Graphene affects the nucleation work and crystallization pathway of nanodroplets. • Wettability can tune the temperature and lifetime of solid–liquid coexistence. The microstructure determines the macro properties, so the chemical and physical properties of nanoparticles can be tuned by changing their structures. A molecular dynamics simulation for the rapid solidification of Cu nanodroplets on the graphene sheet is conducted to investigate the effect of substrate on nanoparticles. The phase transition, structure evolution, and crystallinity are quantified by the potential energy, the largest standard cluster analysis, and Bond-orientation order parameters. It is found that the solidification is inhomogeneous and stepwise crystallization. Interestingly, originating from the graphene wettability, different solid–liquid coexistence states are obtained that may have the potential to modify the chemical and physical reactions on nanoparticles. The temperature of this solid–liquid coexistence state depends strongly on the structural evolution of crystallization and thus can be regulated by the wetting properties of the graphene substrate. These results significantly extend the fundamental understanding of heterogeneous nucleation in nanodroplets, providing important insights for designing and fabricating composite materials with multifunctional properties. [ABSTRACT FROM AUTHOR]

Quadruple Ti particles microstructure evolution by sintering. [Display omitted] • The sintering process of quadruple Ti particles is studied utilizing the MD method. • The initial arrangement of the particles affects the microstructure of the quadruple Ti particles. • The higher the sintering temperature, the easier the transformation of HCP-Ti into BCC-Ti. • A new calculation method of multiparticles fusion ratio is proposed. The sintering dynamics of binary particles have been extensively studied; however, the sintering behavior of multiparticles still needs further investigation because it plays a key role in many industrial processes and advanced technologies. Herein, we used molecular dynamics simulations to investigate the sintering dynamics of quadruple titanium (Ti) particles. We investigated two particle arrangement configurations of Ti particles, ααββ and αβαβ, at three sintering temperatures (900 K, 1300 K, and 2000 K) to explore the microstructural changes of Ti particles during sintering. Furthermore, we proposed a formula for calculating the fusion ratio of multiple particles. The results show that ααββ-Ti could retain its HCP structure when sintered at 1300 K and 900 K, whereas only BCC-Ti was observed after sintering at high temperatures. The effect of diffusion mechanisms was more substantial at high temperatures, and the higher the sintering temperature, the better the particle fusion effect. In addition to the effect of temperature on atomic migration, different particle arrangement configurations can impact atomic migration. [ABSTRACT FROM AUTHOR]

• The void defects significantly affect the deformation and plasticity in FeNiCrCoCu HEAs. • The deformation behavior reveals that the void is the main cause of initial strain. • The effects of different temperatures and strain rates on FeNiCrCoCu HEAs voids were explored. • The tensile strength significantly increases at a strain rate of 1010 s−1 compared to 109 and 108 s−1. While preparing and using high entropy alloys (HEAs), many defects such as voids are inevitably formed. The effects of voids on the mechanical properties of FeNiCrCoCu HEAs are investigated using molecular dynamics simulations. The evolution of voids is examined by using models with one or two voids considering different void sizes, applied strain rates, and temperatures. The results demonstrate that the existence of the voids does influence the mechanical properties of HEAs. The tensile strength of the single-void model is higher than that of double-void model. The stress–strain curves demonstrate that a larger initial void size could reduce the tensile strength. During the tensile deformation, all dislocation emission occurs initially from the surface of the void. However, it occurs between the two voids in double-void models, which causes the deformation of the voids. With temperature increases, the tensile strength decreases. Under various strain rates, the tensile strength slightly rises at strain rates ranging from 108to 109 s−1. However, it significantly increases at a strain rate of 109 to 1010 s−1. [Display omitted] The development of void defect in FeNiCrCoCu HEAs under the tensile process at 300 K and a strain rate of 109 s−1. (a) single-void model; (b) double-void model. [ABSTRACT FROM AUTHOR]