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

Mechanical properties of high-entropy alloys with emphasis on face-centered cubic alloys

A model for the axisymmetric growth and coalescence of small internal voids in elastoplastic solids is proposed and assessed using void cell computations. Two contributions existing in the literature have been integrated into the enhanced model. The first is the model of Gologanu-Leblond-Devaux, extending the Gurson model to void shape effects. The second is the approach of Thomason for the onset of void coalescence. Each of these has been extended heuristically to account for strain hardening. In addition, a micromechanically-based simple constitutive model for the void coalescence stage is proposed to supplement the criterion for the onset of coalescence. The fully enhanced Gurson model depends on the flow properties of the material and the dimensional ratios of the void-cell representative volume element. Phenomenological parameters such as critical porosities are not employed in the enhanced model. It incorporates the effect of void shape, relative void spacing, strain hardening, and porosity. The effect of the relative void spacing on void coalescence, which has not yet been carefully addressed in the literature. has received special attention. Using cell model computations, accurate predictions through final fracture have been obtained for a wide range of porosity, void spacing, initial void shape, strain hardening, and stress triaxiality. These predictions have been used to assess the enhanced model. (C) 2000 Elsevier Science Ltd. All rights reserved.

An extended model for void growth and coalescence - application to anisotropic ductile fracture

http://li.mit.edu/Archive/Papers/12/Neeraj12SrinivasanAM.pdf

Hydrogen embrittlement of ferritic steels: Observations on deformation microstructure, nanoscale dimples and failure by nanovoiding

Grain size has a profound effect on the mechanical response of metals. Molecular dynamics continues to expand its range from a handful of atoms to grain sizes up to 50 nm, albeit commonly at strain rates generally upwards of 106 s−1. In this review we examine the most important theories of grain size dependent mechanical behavior pertaining to the nanocrystalline regime. For the sake of clarity, grain sizes d are commonly divided into three regimes: d>1 μm, 1 μm

/pdf/grain-size-dependent-mechanical-behavior-of-nanocrystalline-se5fc50zz4.pdf

Grain-size dependent mechanical behavior of nanocrystalline metals

http://meyersgroup.ucsd.edu/papers/journals/Meyers%20301.pdf

Void growth in metals: Atomistic calculations

Void initiation in fcc metals: Effect of loading orientation and nanocrystalline effects

Dislocations are the most important element in our understanding of the mechanical response of metals. Their postulation in 1934 led to revolutionary advances in our ability to predict the mechanical behavior of materials. The authors recently advanced a dislocation mechanism for void growth in ductile metals. This paper reviews the analytical and atomistic calculations carried out in support of this model. The emission of shear dislocation loops, nucleated at the surface of nanosized voids, is responsible for the outward flux of matter, promoting void growth. This is a new paradigm in the initiation of void growth, which was attributed to convergent vacancy diffusion or to prismatic loops by others. The analytical treatment is based on the emission of a dislocation from a void in the plane along which the shear stresses are maximum. Molecular dynamics calculations performed for different orientations of the tensile axis show how the loops generate and expand outward. These loops involve the emission of partial dislocations and are the counterpart for voids of the Ashby geometrically necessary shear loops postulated for rigid particles. This process is demonstrated for bicrystalline and nanocrystalline copper.

The role of dislocations in the growth of nanosized voids in ductile failure of metals

MD simulations in monocrystalline and bicrystalline copper were carried out with LAMMPS to reveal void growth mechanisms. The specimens were subjected to both tensile uniaxial and hydrostatic strains; the results confirm that the emission of (shear) loops is the primary mechanism of void growth. However, these shear loops develop along two slip planes (and not one, as previously thought), in a heretofore unidentified mechanism of cooperative growth. The emission of dislocations from voids is the first stage, and their reaction and interaction is the second stage. These loops, forming initially on different {111} planes, join at the intersection, the Burgers vector of the dislocations being parallel to the intersection of two {111} planes: a 〈110〉 direction. Thus, the two dislocations cancel at the intersection and a biplanar shear loop is formed. The expansion of the loops and their cross slip leads to the severely work hardened layer surrounding a growing void. Calculations were carried out on voids with different sizes, and a size dependence of the stress response to emitted dislocations was observed, in disagreement with the Gurson model[1] which is scale independent. Calculations were also carried out for a void at the interface between two grains.

/pdf/void-growth-in-single-and-bicrystalline-metals-atomistic-2ses10x4bm.pdf

Sirirat Traiviratana

Papers

Void growth in metals: Atomistic calculations

Void initiation in fcc metals: Effect of loading orientation and nanocrystalline effects

The role of dislocations in the growth of nanosized voids in ductile failure of metals

Void Growth in Single and Bicrystalline Metals: Atomistic Calculations