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• W2059699579 startingPage "44" @default.
• W2059699579 abstract "A realistic amorphous Pd80Si20 model is generated by means of ab initio molecular dynamics simulations, and its local structure is analyzed using various techniques. The model successfully reproduces the experimental pair distribution function and has an average coordination number of 12.10. The mean coordination number of Pd and Si atoms are 12.95 and 8.70, respectively. Si-centered atoms form principally two types of polyhedras; the tri-capped trigonal prism, ∼63%, and the standard square dodecahedron, 25%, whereas Pd-centered atoms present more complex packing with a coordination number ranging from 11 to 15. Common neighbor analysis suggests that icosahedral-, hexagonal-, and fcc defect-like bonding environments are the leading building units in Pd80Si20." @default.
• W2059699579 created "2016-06-24" @default.
• W2059699579 creator A5079792523 @default.
• W2059699579 date "2012-12-01" @default.
• W2059699579 modified "2023-10-16" @default.
• W2059699579 title "Ab initio modeling of metallic Pd80Si20 glass" @default.
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• W2059699579 doi "https://doi.org/10.1016/j.commatsci.2012.06.040" @default.
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