期刊
PHYSICAL REVIEW LETTERS
卷 91, 期 19, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.91.195501
关键词
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It has been suggested that icosahedral short-range order (SRO) occurs in deeply undercooled melts of pure metallic elements. We report results of first-principles molecular dynamics simulations for stable and undercooled zirconium liquids. Our results emphasize the occurrence of a local order more complex than the icosahedral one. For stable liquid, the local order is interpreted on the basis of a competition between a polytetrahedral SRO and a bcc-type SRO. We also demonstrate that a bcc-type SRO increases with the degree of undercooling.
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