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

J. Appl. Cryst.の発刊に際して

Microstructures and properties of high-entropy alloys

We show that the indentation size effect for crystalline materials can be accurately modeled using the concept of geometrically necessary dislocations. The model leads to the following characteristic form for the depth dependence of the hardness: H H 0 1+ h ∗ h where H is the hardness for a given depth of indentation, h, H0 is the hardness in the limit of infinite depth and h ∗ is a characteristic length that depends on the shape of the indenter, the shear modulus and H0. Indentation experiments on annealed (111) copper single crystals and cold worked polycrystalline copper show that this relation is well-obeyed. We also show that this relation describes the indentation size effect observed for single crystals of silver. We use this model to derive the following law for strain gradient plasticity: ( σ σ 0 ) 2 = 1 + l χ , where σ is the effective flow stress in the presence of a gradient, σ0 is the flow stress in the absence of a gradient, χ is the effective strain gradient and l a characteristic material length scale, which is, in turn, related to the flow stress of the material in the absence of a strain gradient, l ≈ b( μ σ 0 ) 2 . For materials characterized by the power law σ 0 = σ ref e 1 n , the above law can be recast in a form with a strain-independent material length scale l. ( builtσ σ ref ) 2 = e 2 n + l χ l = b( μ σ ref ) 2 = l ( σ 0 σ ref ) 2 . This law resembles the phenomenological law developed by Fleck and Hutchinson, with their phenomenological length scale interpreted in terms of measurable material parametersbl].

Indentation size effects in crystalline materials: A law for strain gradient plasticity

The current understanding of the fundamentals of recrystallization is summarized. This includes understanding the as-deformed state. Several aspects of recrystallization are described: nucleation and growth, the development of misorientation during deformation, continuous, dynamic, and geometric dynamic recrystallization, particle effects, and texture. This article is authored by the leading experts in these areas. The subjects are discussed individually and recommendations for further study are listed in the final section.

/pdf/current-issues-in-recrystallization-a-review-12181rj4pn.pdf

Current issues in recrystallization: a review

http://deepblue.lib.umich.edu/bitstream/handle/2027.42/30754/0000404.pdf?sequence=1

Irradiation assisted stress corrosion cracking of controlled purity 304L stainless steels

Mechanical testing of controlled-purity Ni-x% Cr-9% Fe-y% C alloys at 360°C revealed an environmental enhancement in intergranular (IG) cracking and time-dependent deformation in high-puri...

Creep and Intergranular Cracking Behavior of Nickel-Chromium-Iron-Carbon Alloys in 360°C Water

Understanding bubble and void nucleation in dual ion irradiated T91 steel using single parameter experiments

A historical perspective on understanding IASCC

A technique is developed which addresses the problem of irradiation assisted stress corrosion cracking of stainless steels in light water reactors using high energy protons to induce grain boundary segregation. These results represent the first grain boundary segregation measurements in bulk produced by proton irradiation of stainless steel. The technique allows the study of grain boundary composition with negligible sample activation, short irradiation time, rapid sample turnaround and at minimal cost. Scanning Auger electron microscopy is used to obtain grain boundary composition measurements of irradiated and unirradiated samples of ultra high purity (UHP) type 304L stainless steel and UHP type 304L steels with the additions of phosphorus (UHP + P) and sulphur (UHP + S). Results show that irradiation of all three alloys causes significant Ni segregation to the grain boundary and Cr and Fe away from it. Irradiation of the UHP + P alloy also results in segregation of P at the grain boundary from...

Gary S. Was

Papers

Irradiation assisted stress corrosion cracking of controlled purity 304L stainless steels

Creep and Intergranular Cracking Behavior of Nickel-Chromium-Iron-Carbon Alloys in 360°C Water

Understanding bubble and void nucleation in dual ion irradiated T91 steel using single parameter experiments

A historical perspective on understanding IASCC

Proton-induced grain boundary segregation in stainless steel