Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Structural damage and phase stability of Al0.3CoCrFeNi high entropy alloy under high temperature ion irradiation

Welding of high entropy alloys: Progresses, challenges and perspectives

A review on High-Temperature Applicability: A milestone for high entropy alloys

High‐entropy alloy (HEA) nanoparticles are emerging catalytic materials and are particularly attractive for multi‐step reactions due to their diverse active sites and multielement tunability. However, their design and optimization often involve lengthy efforts due to the vast multielement space and unidentified active sites. Herein, surface decoration of HEA nanoparticles to drastically improve the overall activity, stability, and reduce cost is reported. A two‐step process is employed to first synthesize non‐noble HEA (FeCoNiSn) nanoparticles and then are surface alloyed with Pd (main active site), denoted as NHEA@NHEA‐Pd. As a demonstration in the ethanol oxidation reaction, a high mass activity of 7.34 A mg−1Pd and superior stability (>91.8% retention after 2000 cycles) in NHEA@NHEA‐Pd are achieved, substantially outperforming traditional HEA, binary M@M‐Pd (M = Sn, Fe, Co, Ni), and commercial Pd/C. In situ spectroscopy reveals that NHEA@NHEA‐Pd can catalytically produce and oxidize CO at <0.5 V, which is >200 mV lower than Sn@Sn‐Pd, suggesting enhanced activity in NHEA@NHEA‐Pd owing to Pd's unique high‐entropy coordination environment. This work provides a novel design of HEA catalysts by combining surface decoration (exposing more active sites) and high‐entropy coordination (enhancing intrinsic activity and structural stability) to boost catalysts’ activity and durability.

Surface‐Decorated High‐Entropy Alloy Catalysts with Significantly Boosted Activity and Stability

Core effect of local atomic configuration and design principles in AlxCoCrFeNi high-entropy alloys

High-entropy alloys (HEAs) are promising as advanced structural materials for various applications owning to their comprehensive properties combining high strength and ductility, good thermal stability and high resistance to wear and corrosion. Although such outstanding mechanical properties have been attributed to the four core effects, it is still unclear how the inherent local chemical variations in HEAs affect dislocation dynamics and plastic deformation behaviors at the nanoscale. Herein, we first introduced an accurate in-house potential for AlxCoCrFeNi HEA, and then employed molecular dynamics simulation methods to investigate the effect of local atomic configuration (LAC) on the dislocation motion, lattice friction and critical shear stress. The results show that compared with pure metals, there is a huge fluctuation in the critical shear stress of dislocation motion in the HEA, indicating that LAC strongly influences the dislocation dynamics and plastic deformation behaviors. It is suggested from the results that introducing large-size atoms in HEA would effectively enhance the dislocation dynamics, which is beneficial to both strengthening and toughening of HEAs.

The effect of local atomic configuration in high-entropy alloys on the dislocation behaviors and mechanical properties

High entropy alloys (HEAs), composed of multiple components with equal or near atomic proportions, have extraordinary mechanical properties and are expected to bear the impact of high-speed forces in armor protection structure materials. In order to understand the deformation behaviour of HEAs under tensile and compressive loading, molecular dynamics simulations were performed to reveal the deformation mechanism and mechanical properties of three crystal structures: Al0.1CoCrFeNi HEAs without grain boundaries (perfect HEAs), Al0.1CoCrFeNi HEAs with grain boundaries of Σ3(111)[10] (GBs HEAs) and grain boundaries of Σ3(111)[10] with chemical cluster HEAs (cluster-GBs HEAs). The mechanical properties of the three models at the same strain rate were discussed. Then, the mechanical properties at different strain rates were analyzed. The movement and direction of internal dislocations during the deformation process were investigated. The simulation results show that the GBs HEAs and the cluster-GBs both play an important role in the deformation and failure of the HEAs. Under tensile loading, three behaviour stages of deformation were observed. Cluster-GBs HEAs have a larger yield strength and Young's modulus than that of GBs and perfect HEAs. The higher the strain rate is, the greater the stress reduction rate. Under compressive loading, there are only two behaviour stages of deformation. Cluster-GBs HEAs also have the largest yield strength. Under tensile and compressive deformation, Shockley partial dislocations of 1/6 are dominant and their moving direction and effect on mechanical properties are discussed.

/pdf/deformation-mechanism-in-al0-1cocrfeni-s3-111-10-high-2rpo6att7z.pdf

Deformation mechanism in Al0.1CoCrFeNi Σ3(111)[10] high entropy alloys – molecular dynamics simulations

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Core effect of local atomic configuration and design principles in AlxCoCrFeNi high-entropy alloys

The effect of local atomic configuration in high-entropy alloys on the dislocation behaviors and mechanical properties

Deformation mechanism in Al0.1CoCrFeNi Σ3(111)[10] high entropy alloys – molecular dynamics simulations