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

https://dc.engconfintl.org/cgi/viewcontent.cgi?article=1032&context=superalloys_ii

A critical review of high entropy alloys and related concepts

Microstructures and properties of high-entropy alloys

High-entropy alloys (HEAs) are alloys with five or more principal elements. Due to the distinct design concept, these alloys often exhibit unusual properties. Thus, there has been significant interest in these materials, leading to an emerging yet exciting new field. This paper briefly reviews some critical aspects of HEAs, including core effects, phases and crystal structures, mechanical properties, high-temperature properties, structural stabilities, and corrosion behaviors. Current challenges and important future directions are also pointed out.

https://www.tandfonline.com/doi/pdf/10.1080/21663831.2014.912690

High-Entropy Alloys: A Critical Review

https://apps.dtic.mil/dtic/tr/fulltext/u2/a618582.pdf

Mechanical properties of Nb25Mo25Ta25W25 and V20Nb20Mo20Ta20W20 refractory high entropy alloys

The factors of the atomic size difference Delta and the enthalpy of mixing ΔH mιx of the multi-component alloys were summarized from the literatures. The formation zones of solid-solution phases, intermediate phases, and bulk metallic glasses were determined and the validity was verified by experimental results. For forming the solid solution, the alloys should have high entropy of mixing, lower Delta, and not too negative and positive enthalpy of mixing.

Solid‐Solution Phase Formation Rules for Multi‐component Alloys

A high entropy alloy of composition CoCrCuFeNiAl0.5 is mainly composed of a face centered cubic (FCC) solid solution phase. The tensile and compressive properties of the alloy were investigated; the alloy exhibited a tensile strength of 707 MPa, together with a large plastic strain limit of 19%.

TENSILE AND COMPRESSIVE MECHANICAL BEHAVIOR OF A CoCrCuFeNiAl0.5 HIGH ENTROPY ALLOY

Concept of chemical short range order domain and the glass forming ability in multicomponent liquid

The effect of minor alloying on several bulk metallic glasses and high-entropy alloys was studied. It was found that minor Nb addition can optimize the interface structure between the W fiber and the Zr-based bulk metallic glass in the composites, and improve the mechanical properties. Minor Y addition can destabilize the crystalline phases by inducing lattice distortion as a result to improve the glass-forming ability, and the lattice distortion energy is closely related to the efficiency of space filling of the competing crystalline phases. A long-period ordered structure can precipitate in the Mg-based bulk metallic glass by yttrium alloying. For the high-entropy alloys, solid solution can be formed by alloying, and its mechanical properties can be comparable to most of the bulk metallic glasses.

Guoliang Chen

Papers

Solid‐Solution Phase Formation Rules for Multi‐component Alloys

TENSILE AND COMPRESSIVE MECHANICAL BEHAVIOR OF A CoCrCuFeNiAl0.5 HIGH ENTROPY ALLOY

Concept of chemical short range order domain and the glass forming ability in multicomponent liquid

Minor alloying behavior in bulk metallic glasses and high-entropy alloys

Simulation of hot deformation of TiAl based alloy containing high Nb