Local order of liquid and supercooled zirconium by ab initio molecular dynamics.
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.
Jakse
Noël
N
Laboratoire de Physique et Modélisation des Milieux Condensés, Maison des Magistères, BP 166 CNRS, 38042 Grenoble-Cedex 09, France.
Pasturel
Alain
A