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Ab initio molecular dynamics simulations of molten Al_{1−x}Si_{x} alloys

✍ Scribed by Khoo, K.; Chan, T.-L.; Kim, M.; Chelikowsky, James


Book ID
115470121
Publisher
The American Physical Society
Year
2011
Tongue
English
Weight
603 KB
Volume
84
Category
Article
ISSN
1098-0121

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Ab initio molecular-dynamics simulation
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Ab initio molecular-dynamics simulations have been used to investigate the structure and dynamics properties of the liquid As x Se 1Àx at four compositions x ¼ 0:2, 0.4, 0.5, and 0.6. We present results for the static structure factors, frequency spectra, and the electronic density of states. The re