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Theoretical search for possible Au-Si crystal structures using a genetic algorithm
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DOI：10.1103/PhysRevB.95.134109.png)
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摘要
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We performed a global search for possible Au-Si crystal structures using a genetic algorithm (GA) combined with density functional theory (DFT) calculations. Two Au-Si structures, Au8Si8 and Au16Si8, were found to be energetically stable and have no imaginary frequencies by phonon calculations. The formation energies of all the studied structures gave a convex hull of the Au-Si system, showing that the most stable composition was Au-Si = 1 : 1 and that the Si-rich structures were much less stable than the Au-rich ones.
Keyword:
TOTAL-ENERGY CALCULATIONS
GOLD SILICIDE
DIFFUSION
CRYSTALLIZATION
DECOMPOSITION
GROWTH
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期刊
IF:
3.7
论文数:
15.4W
被引数:
41.0W
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