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

Freedom of design, mass customisation, waste minimisation and the ability to manufacture complex structures, as well as fast prototyping, are the main benefits of additive manufacturing (AM) or 3D printing. A comprehensive review of the main 3D printing methods, materials and their development in trending applications was carried out. In particular, the revolutionary applications of AM in biomedical, aerospace, buildings and protective structures were discussed. The current state of materials development, including metal alloys, polymer composites, ceramics and concrete, was presented. In addition, this paper discussed the main processing challenges with void formation, anisotropic behaviour, the limitation of computer design and layer-by-layer appearance. Overall, this paper gives an overview of 3D printing, including a survey on its benefits and drawbacks as a benchmark for future research and development.

Additive manufacturing (3D printing): A review of materials, methods, applications and challenges

High-entropy alloys are equiatomic, multi-element systems that can crystallize as a single phase, despite containing multiple elements with different crystal structures. A rationale for this is that the configurational entropy contribution to the total free energy in alloys with five or more major elements may stabilize the solid-solution state relative to multiphase microstructures. We examined a five-element high-entropy alloy, CrMnFeCoNi, which forms a single-phase face-centered cubic solid solution, and found it to have exceptional damage tolerance with tensile strengths above 1 GPa and fracture toughness values exceeding 200 MPa·m(1/2). Furthermore, its mechanical properties actually improve at cryogenic temperatures; we attribute this to a transition from planar-slip dislocation activity at room temperature to deformation by mechanical nanotwinning with decreasing temperature, which results in continuous steady strain hardening.

/pdf/a-fracture-resistant-high-entropy-alloy-for-cryogenic-4v6ic2t1x4.pdf

A fracture-resistant high-entropy alloy for cryogenic applications

A new approach for the design of alloys is presented in this study. These high-entropy alloys with multi-principal elements were synthesized using well-developed processing technologies. Preliminary results demonstrate examples of the alloys with simple crystal structures, nanostructures, and promising mechanical properties. This approach may be opening a new era in materials science and engineering.

Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes

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

Sluggish diffusion in Co-Cr-Fe-Mn-Ni high-entropy alloys

Progres recents dans les alliages a haute entropie. La trentaine de systemes d'alliages actuellement d'utilisation courante sont typiquement bases sur un ou, au plus, deux elements. On considerait que des alliages constitues d'un plus grand nombre d'elements principaux formeraient des microstructures compliquees et fragiles, et la recherche sur de tels alliages multielementaires a donc ete tres limitee. Cependant, en 1995, Yeh a suggere que les systemes d'alliages formes d'au moins cinq elements metalliques possedaient des entropies de melange elevees et favoriseraient donc la formation de solutions solides multielementaires, par opposition aux supposees structures complexes formees de nombreux composes intermetalliques. Les travaux effectues au cours de la derniere decennie sur de tels alliages multielementaires, denommes de facon appropriee « alliages a haute entropie » (AHE), ont en effet montre que ces derniers formaient des phases simples a structures nanocristallines et meme amorphes. Outre l'effet de haute entropie, ces caracteristiques structurales ont ete attribuees a l'existence dans ces melanges multielementaires de fortes distorsions de reseau et d'une diffusion ralentie. En fonction de leur composition et du procede d'elaboration, il s'est avere que les AHE presentaient un large spectre de microstructures et de proprietes. Les proprietes superieures de certains AHE par rapport aux alliages classiques, ainsi que le nombre enorme de combinaisons possibles susceptibles de conduire a des phenomenes nouveaux et a des applications fonctionnelles, font que ces AHE presentent un grand interet non seulement du point de vue de la recherche mais aussi pour de nombreuses applications industrielles. Dans cette perspective, cet article passe en revue les progres recents dans les AHE et les orientations futures.

Jien-Wei Yeh

Papers

Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes

High-Entropy Alloys: A Critical Review

Sluggish diffusion in Co-Cr-Fe-Mn-Ni high-entropy alloys

Recent progress in high-entropy alloys

Microstructure and wear behavior of AlxCo1.5CrFeNi1.5Tiy high-entropy alloys