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Calculation Of Mechanical, Thermodynamic And Transport Properties Of Metallic Glass Formers

Tahir Çağin, Yoshitaka Kimura, Yue Qi, Hao Li, Hideyuki Ikeda, William L. Johnsonb, William A. Goddard

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AbstractRecently, we have parametrized Sutton-Chen type empirical many body force fields for FCC transition metals to study the thermodynamic, mechanical, transport and phase behavior of metals and their alloys. We have utilized these potentials in lattice dynamics calculations and molecular dynamics simulations to describe the structure, thermodynamic, mechanical and transport properties of pure metals and binary alloys in solid, liquid and glass phases. Here, we will describe these applications: mechanical properties of binary alloys (Pt - Rh) and viscosity of a binary alloy, (Au - Cu), as a function of composition, temperature, and shear rate, crystal-liquid, liquid-crystal phase transformation in (Ni - Cu), liquid to glass transformation in a model glass former, (Ag - Cu).