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International Journal for Multiscale Computational Engineering
Facteur d'impact: 1.016 Facteur d'impact sur 5 ans: 1.194 SJR: 0.554 SNIP: 0.82 CiteScore™: 2

ISSN Imprimer: 1543-1649
ISSN En ligne: 1940-4352

International Journal for Multiscale Computational Engineering

DOI: 10.1615/IntJMultCompEng.2011002139
pages 65-82

RECENT DEVELOPMENT IN QUANTUM MECHANICS/MOLECULAR MECHANICS MODELING FOR MATERIALS

Xu Zhang
California State University Northridge
Yi Zhao
Department of Physics and Astronomy, California State University Northridge, Northridge, CA
Gang Lu
Department of Physics and Astronomy, California State University Northridge, Northridge, CA

RÉSUMÉ

We have introduced two quantum mechanics/molecularmechanics approaches for materials modeling. One is based onquantum mechanical coupling and the other on mechanicalcoupling. The formalism of both approaches is described indetail. The validations of the methods are demonstrated in termsof atomic and electronic structure. Finally, the applications ofthe methods are surveyed, including applications in vacancyclusters, dislocations, nanoindentations, and fractures.

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