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Article Dans Une Revue Computational Materials Science Année : 2010

Ab initio molecular dynamics to designing structural and dynamic properties in metallic glass-forming alloys.

Résumé

An overview of a recent series of ab initio molecular dynamics (AIMD) simulations for the liquid, undercooled states of materials forming metallic glasses is presented. Here we use a combination of state-of-the-art computational techniques to resolve the atomic-level structure of such disordered systems. The dynamic properties, such as the self-diffusion coefficients and viscosity, are also studied as a function of temperature in the undercooled regime. By analyzing two model systems that involve different chemistry, i.e. Cu-Zr and Au-Si systems, we identify the local icosahedral ordering as a fundamental process underlying structural relaxation. Our findings have also strong implications for understanding the nature of the glass forming ability and properties of metallic glasses.

Domaines

Matériaux

Dates et versions

hal-00590569 , version 1 (03-05-2011)

Identifiants

Citer

A. Pasturel, N. Jakse. Ab initio molecular dynamics to designing structural and dynamic properties in metallic glass-forming alloys.. Computational Materials Science, 2010, 49 (4), pp.S210-S213. ⟨10.1016/j.commatsci.2010.01.015⟩. ⟨hal-00590569⟩
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