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

Microstructure evolution of T91 irradiated in the BOR60 fast reactor

The role of stress in the efficacy of coincident site lattice boundaries in improving creep and stress corrosion cracking

Radiation-induced segregation in ferritic martensitic alloy T 91 was studied to understand the behavior of solutes as a function of dose and temperature. Irradiations were conducted using 2 MeV protons to doses of 1, 3, 7 and 10 dpa at 400 C. Radiation-induced segregation at prior austenite grain boundaries was measured, and various features of the irradiated microstructure were characterized, including grain boundary carbide coverage, the dislocation microstructure, radiation-induced precipitation and irradiation hardening. Results showed that Cr, Ni and Si segregate to prior austenite grain boundaries at low dose, but segregation ceases and redistribution occurs above 3 dpa. Grain boundary carbide coverage mirrors radiation-induced segregation. Irradiation induces formation of Ni Si Mn and Cu-rich precipitates that account for the majority of irradiation hardening. Radiation-induced segregation behavior is likely linked to the evolution of the precipitate and dislocation microstructures. 2010 Elsevier B.V. All rights reserved

Journal of Nuclear Materials - Radiation-induced segregation and phase stability in ferritic-martensitic alloy T 91

Molecular dynamics and the embedded-atom method (EAM) have been applied to the study of intergranular hydrogen embrittlement in Ni-based alloys. A new technique was developed for constructing EAM functions from experimental data on binary systems. The technique allows one to express experimental quantities of the binary alloy in terms of EAM functions for each constituent element, and then to fine tune the parameters for one of the elements to fit the experimental data. The method was used to construct EAM functions for H and for the Ni-Cr-Fe system. The functions were then used in dynamic simulations of grain boundaries to study the effect of H on their stress-strain--fracture behavior. The simulations suggest that hydrogen-embrittlement susceptibility is strongly linked to grain-boundary structure. Boundaries possessing large gaps and structural irregularities are affected adversely, while boundaries lacking these defects are resistant to embrittlement. The results of the study are discussed in terms of the influence of the simulation methodology on the observed grain-boundary fracture behavior of Ni-Cr-Fe alloys as a function of boundary type, boundary structure, and hydrogen content.

Gary S. Was

Papers

Microstructure evolution of T91 irradiated in the BOR60 fast reactor

The role of stress in the efficacy of coincident site lattice boundaries in improving creep and stress corrosion cracking

Journal of Nuclear Materials - Radiation-induced segregation and phase stability in ferritic-martensitic alloy T 91

Application of molecular dynamics to the study of hydrogen embrittlement in Ni-Cr-Fe alloys

Dependence of radiation-induced segregation on dose, temperature and alloy composition in austenitic alloys