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

Nanocrystals are fundamental to modern science and technology. Mastery over the shape of a nanocrystal enables control of its properties and enhancement of its usefulness for a given application. Our aim is to present a comprehensive review of current research activities that center on the shape-controlled synthesis of metal nanocrystals. We begin with a brief introduction to nucleation and growth within the context of metal nanocrystal synthesis, followed by a discussion of the possible shapes that a metal nanocrystal might take under different conditions. We then focus on a variety of experimental parameters that have been explored to manipulate the nucleation and growth of metal nanocrystals in solution-phase syntheses in an effort to generate specific shapes. We then elaborate on these approaches by selecting examples in which there is already reasonable understanding for the observed shape control or at least the protocols have proven to be reproducible and controllable. Finally, we highlight a number of applications that have been enabled and/or enhanced by the shape-controlled synthesis of metal nanocrystals. We conclude this article with personal perspectives on the directions toward which future research in this field might take.

Shape‐Controlled Synthesis of Metal Nanocrystals: Simple Chemistry Meets Complex Physics?

Mechanical properties of nanocrystalline materials

Principles of equal-channel angular pressing as a processing tool for grain refinement

Hall-Petch relation and boundary strengthening

http://nanomechanics.mit.edu/sites/default/files/documents/Kumar_03.pdf

Mechanical behavior of nanocrystalline metals and alloys

The search for deformation mechanisms in nanocrystalline metals has profited from the use of molecular dynamics calculations. These simulations have revealed two possible mechanisms; grain boundary accommodation, and intragranular slip involving dislocation emission and absorption at grain boundaries. But the precise nature of the slip mechanism is the subject of considerable debate, and the limitations of the simulation technique need to be taken into consideration. Here we show, using molecular dynamics simulations, that the nature of slip in nanocrystalline metals cannot be described in terms of the absolute value of the stacking fault energy-a correct interpretation requires the generalized stacking fault energy curve, involving both stable and unstable stacking fault energies. The molecular dynamics technique does not at present allow for the determination of rate-limiting processes, so the use of our calculations in the interpretation of experiments has to be undertaken with care.

Stacking fault energies and slip in nanocrystalline metals

Molecular-dynamics computer simulations of a model Ni nanocrystalline sample with a mean grain size of 12 nm under uniaxial tension is reported. The microscopic view of grain-boundary sliding is addressed. Two atomic processes are distinguished in the interfaces during sliding: atomic shuffling and stress-assisted free-volume migration. The activated accommodation processes under high-stress and room-temperature conditions are grain-boundary and triple-junction migration, and dislocation activity.

Grain-boundary sliding in nanocrystalline fcc metals

Nanocrystalline electrodeposited Ni: microstructure and tensile properties

http://gianola.seas.upenn.edu/pubs/PDFs/Gianola_Acta_published_2006.pdf

H. Van Swygenhoven

Papers

Mechanical behavior of nanocrystalline metals and alloys

Stacking fault energies and slip in nanocrystalline metals

Grain-boundary sliding in nanocrystalline fcc metals

Nanocrystalline electrodeposited Ni: microstructure and tensile properties

Stress-assisted discontinuous grain growth and its effect on the deformation behavior of nanocrystalline aluminum thin films