Improved modified embedded-atom method potentials for gold and silicon

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The modified embedded-atom method interatomic potentials for pure gold and pure silicon are improved in their melting point and latent heat predictions, by modifying the multi-body screening function and the equation of state function. The fitting of the new parameters requires rapid calculations of melting point and latent heat, which are enabled by efficient free-energy methods. The results provide the basis for constructing a cross-potential that will be fitted to the binary gold-silicon phase diagram.
Publisher
IOP PUBLISHING LTD
Issue Date
2009-10
Language
English
Article Type
Article
Keywords

SURFACE FREE-ENERGIES; MOLECULAR-DYNAMICS; METALS; RECONSTRUCTION; SEGREGATION; DIFFRACTION; SIMULATION; NANOWIRES; GERMANIUM; PHASES

Citation

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, v.17, no.7

ISSN
0965-0393
DOI
10.1088/0965-0393/17/7/075008
URI
http://hdl.handle.net/10203/102923
Appears in Collection
ME-Journal Papers(저널논문)
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