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.

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Current issues in recrystallization: a review

Materials Challenges in Nuclear Energy

The SRIM (formerly TRIM) Monte Carlo simulation code is widely used to compute a number of parameters relevant to ion beam implantation and ion beam processing of materials. It also has the capability to compute a common radiation damage exposure unit known as atomic displacements per atom (dpa). Since dpa is a standard measure of primary radiation damage production, most researchers who employ ion beams as a tool for inducing radiation damage in materials use SRIM to determine the dpa associated with their irradiations. The use of SRIM for this purpose has been evaluated and comparisons have been made with an internationally-recognized standard definition of dpa, as well as more detailed atomistic simulations of atomic displacement cascades. Differences between the standard and SRIM-based dpa are discussed and recommendations for future usage of SRIM in radiation damage studies are made. In particular, it is recommended that when direct comparisons between ion and neutron data are intended, the Kinchin–Pease option of SRIM should be selected.

On the use of SRIM for computing radiation damage exposure

Part I Radiation Damage -- 1 The Radiation Damage Event -- 2 The Displacement of Atoms -- 3 The Damage Cascade -- 4 Point Defect Formation and Diffusion -- 5 Radiation-Enhanced and Diffusion Defect Reaction Rate Theory -- Part II Physical Effects of Radiation Damage -- 6 Radiation-Induced Segregation -- 7 Dislocation Microstructure -- 8 Irradiation-Induced Voids and Bubbles -- 9 Phase Stability Under Irradiation -- 10 Unique Effects of Ion Irradiation -- 11 Simulation of Neutron Irradiation Effects with Ions -- Part III Mechanical Effects of Radiation Damage -- 12 Irradiation Hardening and Deformation -- 13 Irradiation Creep and Growth -- 14 Fracture and Embrittlement -- 15 Corrosion and Stress Corrosion Cracking Fundamentals -- 16 Effects of Irradiation on Corrosion and Environmentally Assisted Cracking -- Index. .

Fundamentals of Radiation Materials Science : Metals and Alloys

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Gary S. Was

Papers

Materials Challenges in Nuclear Energy

On the use of SRIM for computing radiation damage exposure

Fundamentals of Radiation Materials Science : Metals and Alloys

Fundamentals of radiation materials science

Corrosion and stress corrosion cracking in supercritical water