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Surface structure in simple liquid metals.: A first principles simulation
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DOI：10.1016/j.jnoncrysol.2007.05.174.png)
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摘要
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Molecular dynamics simulations of the liquid-vapor interfaces of simple s-p bonded liquid metals have been performed using first principles methods. Results are presented for liquid lithium, magnesium and aluminum near their respective triple points, for samples of 2000 particles in a slab geometry. The atomic density profiles show a pronounced stratification extending several atomic diameters into the bulk, which is similar to that already experimentally observed in liquid K, Ga, In and Hg. (c) 2007 Elsevier B.V. All rights reserved.
Keyword:
liquid alloys and liquid metals
modeling and simulation
molecular dynamics
structure
surfaces and interfaces
期刊
IF:
3.5
论文数:
1.9W
被引数:
3.3W
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