Multiresolution algorithms for massively parallel molecular dynamics simulations of nanostructured materials

Kalia, Rajiv K.; Campbell, Timothy J.; Chatterjee, Anindya; Nakano, Aiichiro; Vashishta, Priya; Ogata, Shūji

doi:10.1016/s0010-4655(99)00539-1

Cited by 19 publications

(8 citation statements)

References 46 publications

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“…7 The Tersoff bond-order potential was initially used to model phases of silicon and was later extended to describe hydrocarbon systems by Brenner 21 in the form of the Brenner reactive bond-order potential ͑REBO͒. The latest variation in this scheme is the generalized extended empirical bond-order dependent ͑GEEBOD͒ potential with a functional representation of the van der Waals interactions and the electrostatic interactions, see Che et al 22 The ES + EAM model has been used by Kalia et al 23 to analyze pressure-induced reactions between aluminum and oxygen under quasistatic conditions. This model uses the principle of electronegativity equalization, see Mortier et al 24 and Rappe and Goddard III, 25 to determine the local-environmentdependent charge of an atom.…”

Section: Introductionmentioning

confidence: 99%

Classical molecular-dynamics potential for the mechanical strength of nanocrystalline composite fccAl+α−Fe2O3

Tomar

Zhou

2006

Phys. Rev. B

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A classical molecular-dynamics potential for analyzing mechanical deformation in the ␣-Fe 2 O 3 + fcc-Al material system is developed. The potential includes an embedded atom method cluster functional, a Morsetype pair function, and a second-order electrostatic interaction function. It is fitted to the lattice constants, elastic constants, and cohesive energies of fcc Al, bcc Fe, ␣-Fe 2 O 3 , ␣-Al 2 O 3 , and B2-FeAl, accounting for the fact that mixtures of Al and Fe 2 O 3 are chemically reactive and deformation may cause the formation of these components as reaction products or intermediates. To obtain close approximations of the behavior of mixtures with any combination of the atomic elements, the potential is formulated and fitted such that the Al-Al, Fe-Fe, Al-Fe, O-O, Fe-O, and Al-O interactions are accounted for in an explicit and interdependent manner. In addition to being fitted to the lattice constants, elastic constants, and cohesive energies, the potential gives predictions of the surface and stacking fault energies for the crystalline components that compare well with the predictions of established potentials in the literature for the corresponding crystalline components. The potential is applied to analyze quasistatic tensile deformation in nanocrystalline Al, in nanocrystalline Fe 2 O 3 , and in nanocrystalline Al+ Fe 2 O 3 composites. Application of the potential to nanocrystalline Al reveals the features of mechanical deformation, such as the formation of unit dislocations, flow strength approaching ideal shear strength, and the Hall-Petch relationships, that are in close agreement with experiments and with the predictions of established potentials for Al in the literature. Analyses of deformation in nanocrystalline Fe 2 O 3 and in nanocrystalline Al+ Fe 2 O 3 composites point to the possibility that the strength of the nanocomposites can only be calculated using the mixture theory if the average grain size is above a critical value. Below the critical grain size, an accurate account of interfacial stresses is important to the prediction of the strength. For composites with grain sizes above the critical value, the observed dependence of strength on volume fraction is in agreement with experimental observations.

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Section: Introductionmentioning

confidence: 99%

Classical molecular-dynamics potential for the mechanical strength of nanocrystalline composite fccAl+α−Fe2O3

Tomar

Zhou

2006

Phys. Rev. B

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“…When both the far-field and local expansions are used, the method scales as O(N). See Kalia et al (2000) for discussion of the FMM as well as strategies for parallel implementation. While the FMM is the method of choice for systems with N O(10 6 ), others such as particle-mesh Ewald summation (Straatsma et al 2000) may be competitive for smaller sample sizes.…”

Section: Large-scale Molecular Dynamics Methodsmentioning

confidence: 99%

Computational Approaches to Nanomineralogy

Rustad

Dzwinel

Yuen

2001

Reviews in Mineralogy and Geochemistry

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“…In spite of the merits of the KMC approach, if sufficiently many time steps can be performed for the system to equilibrate, the pure MD approach is in principle superior due to its ability to include nonequilibrium dynamics at all stages of the simulation and because of its deterministic character. The advent of ever more powerful computers makes such large MD simulations possible [47][48][49] and establishes MD as a useful tool for study of materials along with the traditional approaches of theory and experiment. In this work we apply MD as the simulation method.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of MBE Growth of CdTe/ZnTe/Si

Zhang

Chatterjee

Grein

et al. 2010

Journal of Elec Materi

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We simulate in three dimensions molecular beam epitaxial (MBE) growth of CdTe/ZnTe/Si using classical molecular dynamics. Atomic interactions are simulated with Stillinger-Weber potentials, whose parameters are obtained by fitting to experimental data or density function theory-calculated distortion energies of the component crystals. The effects of substrate temperature and atomic species flux ratios on epilayer morphology are investigated. The agreement between simulations and experiments suggests that this model has reasonable ability to predict the microstructures of CdTe/ZnTe/Si grown by MBE.

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Multiresolution algorithms for massively parallel molecular dynamics simulations of nanostructured materials

Cited by 19 publications

References 46 publications

Classical molecular-dynamics potential for the mechanical strength of nanocrystalline composite fccAl+α−Fe2O3

Classical molecular-dynamics potential for the mechanical strength of nanocrystalline composite fccAl+α−Fe2O3

Computational Approaches to Nanomineralogy

Molecular Dynamics Simulation of MBE Growth of CdTe/ZnTe/Si

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