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

Strengthening effect induced by interfacial reaction in graphene nanoplatelets reinforced aluminum matrix composites

Microstructure and mechanical properties of graphene nanoplatelets reinforced Al matrix composites fabricated by spark plasma sintering

Abstract The excellent properties of metallic glass (MG) films make them perfect candidates for the use in miniature systems and tools. However, their high coefficients of friction (COFs) and poor wear resistance considerably limit their long-term performance in nanoscale contact. We report the fabrication of a MG/graphene multilayer by the repeated deposition of Cu 50 Zr 50 MG with alternating layers of graphene. The microstructure of the multilayer was characterized by the transmission electron microscopy (TEM). Its mechanical and nanotribological properties were studied by nanoindentation and nanoscratch tests, respectively. A molecular dynamics (MD) simulation revealed that the addition of graphene endowed the MG with superelastic recovery, which reduced friction during nanoscratching. In comparison with the monolithic MG film, the multilayer exhibited improved wear resistance and a low COF in repeated nanowear tests owing to the enhanced mechanical properties and lubricating effect caused by the graphene layer. This work is expected to motivate the design of other novel MG films with excellent nanowear properties for engineering applications. 

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Zhihua Wang

Papers

Role of local chemical fluctuations in the shock dynamics of medium entropy alloy CoCrNi

Layer thickness effects on the strengthening and toughening mechanisms in metallic glass-graphene nanolaminates