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

Smoothed particle hydrodynamics (SPH) is a meshfree particle method based on Lagrangian formulation, and has been widely applied to different areas in engineering and science. This paper presents an overview on the SPH method and its recent developments, including (1) the need for meshfree particle methods, and advantages of SPH, (2) approximation schemes of the conventional SPH method and numerical techniques for deriving SPH formulations for partial differential equations such as the Navier-Stokes (N-S) equations, (3) the role of the smoothing kernel functions and a general approach to construct smoothing kernel functions, (4) kernel and particle consistency for the SPH method, and approaches for restoring particle consistency, (5) several important numerical aspects, and (6) some recent applications of SPH. The paper ends with some concluding remarks.

Smoothed Particle Hydrodynamics (SPH): an Overview and Recent Developments

A review on mechanics and mechanical properties of 2D materials—Graphene and beyond

In the finite element method (FEM), a necessary condition for a four-node isoparametric element is that no interior angle is greater than 180° and the positivity of Jacobian determinant should be ensured in numerical implementation. In this paper, we incorporate cell-wise strain smoothing operations into conventional finite elements and propose the smoothed finite element method (SFEM) for 2D elastic problems. It is found that a quadrilateral element divided into four smoothing cells can avoid spurious modes and gives stable results for integration over the element. Compared with original FEM, the SFEM achieves more accurate results and generally higher convergence rate in energy without increasing computational cost. More importantly, as no mapping or coordinate transformation is involved in the SFEM, its element is allowed to be of arbitrary shape. Hence the restriction on the shape bilinear isoparametric elements can be removed and problem domain can be discretized in more flexible ways, as demonstrated in the example problems.

/pdf/a-smoothed-finite-element-method-for-mechanics-problems-4wiqlzdzi6.pdf

A Smoothed Finite Element Method for Mechanics Problems

An edge-based smoothed finite element method (ES-FEM) for static, free and forced vibration analyses of solids

Preface Computational modelling Introduction to mechanics for solids and structures The Finite Element Method FEM for trusses FEM for beams FEM for frames FEM for two-dimensional solids FEM for plates and shells FEM for 3D solids Special purpose elements Modelling techniques FEM for heat transfer problems Using ABAQUS References Index.

/pdf/the-finite-element-method-a-practical-course-12y56exid4.pdf

The Finite Element Method: A Practical Course

Effects of grain size, temperature and strain rate on the mechanical properties of polycrystalline graphene – A molecular dynamics study

Understanding the grain size-dependent failure behavior of polycrystalline graphene is important for its applications both structurally and functionally. Here we perform molecular dynamics simulations to study the failure behavior of polycrystalline graphene by varying both grain size and distribution. We show that polycrystalline graphene fails in a brittle mode and grain boundary junctions serve as the crack nucleation sites. We also show that its breaking strength and average grain size follow an inverse pseudo Hall-Petch relation, in agreement with experimental measurements. Further, we find that this inverse pseudo Hall-Petch relation can be naturally rationalized by the weakest-link model, which describes the failure behavior of brittle materials. Our present work reveals insights into controlling the mechanical properties of polycrystalline graphene and provides guidelines for the applications of polycrystalline graphene in flexible electronics and nano-electronic-mechanical devices.

/pdf/inverse-pseudo-hall-petch-relation-in-polycrystalline-4jbgpxsrvu.pdf

Inverse pseudo Hall-Petch relation in polycrystalline graphene.

When the grain size in polycrystalline materials is reduced to the nanometer length scale (nanocrystallinity), observations from experiments and atomistic simulations suggest that the yield strength decreases (softening) as the grain size is decreased. This is in contrast to the Hall–Petch relation observed in larger sized grains. We incorporated grain boundary (GB) sliding and dislocation emission from GB junctions into the classical DDD framework, and recovered the smaller is weaker relationship observed in nanocrystalline materials. This current model shows that the inverse Hall–Petch behavior can be obtained through a relief of stress buildup at GB junctions from GB sliding by emitting dislocations from the junctions. The yield stress is shown to vary with grain size, d, by a d1/2 relationship when grain sizes are very small. However, pure GB sliding alone without further plastic accomodation by dislocation emission is grain size independent.

The inverse hall–petch relation in nanocrystalline metals: A discrete dislocation dynamics analysis

Nanoindentation has been recently used to measure the mechanical properties of polycrystalline graphene. However, the measured failure loads are found to be scattered widely and vary from lab to lab. We perform molecular dynamics simulations of nanoindentation on polycrystalline graphene at different sites including grain center, grain boundary (GB), GB triple junction, and holes. Depending on the relative position between the indenter tip and defects, significant scattering in failure load is observed. This scattering is found to arise from a combination of the non-uniform stress state, varied and weakened strengths of different defects, and the relative location between the indenter tip and the defects in polycrystalline graphene. Consequently, the failure behavior of polycrystalline graphene by nanoindentation is critically dependent on the indentation site, and is thus distinct from uniaxial tensile loading. Our work highlights the importance of the interaction between the indentation tip and defects, and the need to explicitly consider the defect characteristics at and near the indentation site in polycrystalline graphene during nanoindentation.

/pdf/on-the-failure-load-and-mechanism-of-polycrystalline-3qybkuao1u.pdf

S.S. Quek

Papers

The Finite Element Method: A Practical Course

Effects of grain size, temperature and strain rate on the mechanical properties of polycrystalline graphene – A molecular dynamics study

Inverse pseudo Hall-Petch relation in polycrystalline graphene.

The inverse hall–petch relation in nanocrystalline metals: A discrete dislocation dynamics analysis

On the failure load and mechanism of polycrystalline graphene by nanoindentation