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

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DOI：https://doi.org/10.1016/j.commatsci.2010.01.015

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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.