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

Initiation of stress corrosion cracks in Alloy 690 in high temperature water is a rare occurrence and depends on the method by which the sample is loaded. Only in dynamic straining experiments is crack initiation consistently observed. Stress relaxation in constant deflection tests, and lack of a means of rupturing the oxide film in constant load tests are the principle reasons for the difficulty of initiating cracks in these tests. These observations, combined with those from the much more susceptible Alloy 600 form the basis for a mechanism stress corrosion crack (SCC) initiation of Alloy 690. SCC initiation is proposed to occur in three stages: an oxidation stage in which a protective film of Cr2O3 is formed on the surface over grain boundaries, an incubation stage in which successive cycles of oxide film rupture and repair depletes the grain boundary of chromium, and a nucleation stage in which the chromium depleted grain boundary is no longer able to support growth of a protective chromium oxide layer, resulting in formation and rupture of oxides down the grain boundary. The mechanism is supported by the available literature on oxidation and crack initiation of Alloy 690 in hydrogenated primary water conditions.

Stress corrosion crack initiation in Alloy 690 in high temperature water

Irradiation-assisted stress-corrosion cracking (IASCC) is a complicated phenomenon that poses a difficult problem for designers and operators of nuclear plants. Because IASCC accelerates the deterioration of various reactor components, it is imperative that it be understood and modeled to maintain reactor safety. Unfortunately, the costs and dangers of gathering data on radiation effects are high, and the phenomenon itself is so complex that it is difficult to enumerate all of the causes. This article reviews current knowledge of IASCC and describes the goals of ongoing work.

Irradiation-assisted stress-corrosion cracking in austenitic alloys

Proton irradiation emulation of PWR neutron damage microstructures in solution annealed 304 and cold-worked 316 stainless steels

https://deepblue.lib.umich.edu/bitstream/handle/2027.42/30551/0000184.pdf;sequence=1

Gary S. Was

Papers

Stress corrosion crack initiation in Alloy 690 in high temperature water

Irradiation-assisted stress-corrosion cracking in austenitic alloys

Proton irradiation emulation of PWR neutron damage microstructures in solution annealed 304 and cold-worked 316 stainless steels

Intercomparison of microchemical evolution under various types of particle irradiation

Swelling and radiation-induced segregation in austentic alloys