Molecular-dynamics simulations of Coulombic systems on distributed-memory MIMD machines

Kalia, Rajiv K.; Leeuw, Simon de; Nakano, Aiichiro; Vashishta, Priya

doi:10.1016/0010-4655(93)90015-5

Cited by 39 publications

(2 citation statements)

References 28 publications

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“…The parallel strategy used herein is the domain decomposition method (Kalia et al 1993a(Kalia et al , b, 1994. This method reduces approximately the simulation time of a factor P, where P corresponds to the number of available processors.…”

Section: Simulation Methodsmentioning

confidence: 99%

Molecular dynamics studies of displacement cascades in the uranium dioxide matrix

Brutzel

Delaye

Ghaleb

et al. 2003

Philosophical Magazine

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In the context of studies on long-time storage of irradiated spent fuel, molecular dynamics simulations have been carried out in order to understand the physical phenomena, on the atomic scale, linked to modifications and damage that the uranium dioxide structure undergoes during a-decay irradiation in repository conditions. Simulations of atomic displacement cascades over an energy range from 1 to 20 keV for the initial primary knock-on atom (PKA) do not show any amorphization of the structure in agreement with what has been found experimentally, and there is very little correlation between the initial orientation of the PKA and the cascade morphology. The number of Frenkel pairs, as a function of the initial energy of the PKA, exhibits a power-law behaviour with an exponent of 0.9 which is contrary to the theoretical linear Norgett-Robinson-Torrens law. Finally, for both species the vacancies have a tendency to aggregate and cluster near the core of the cascade while interstitial atoms are preferentially located at the periphery of the branches corresponding to subcascades.

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Section: Simulation Methodsmentioning

confidence: 99%

Molecular dynamics studies of displacement cascades in the uranium dioxide matrix

Brutzel

Delaye

Ghaleb

et al. 2003

Philosophical Magazine

View full text Add to dashboard Cite

show abstract

“…However, recent improvements to the spatial decomposition have enabled good scaling behavior down to a few hundred atoms per processor as well as about 10% improvement in performance for the spatial decomposition for some systems [59]. Another group of researchers implemented a version of the decomposition which employs a multiple time-step method [60] and three-body interactions [14,61,62] and then applied to several problems in porous silica [63,64].…”

Section: Spatial Parallel Molecular Dvnamics Algorithmmentioning

confidence: 99%