Calculation of Mechanical, Thermodynamic and Transport Properties of Metalic Glass Formers

Tahir Çagina, Yoshitaka Kimuraa, Yue Qia, Hao Lia, Hideyulki Ikedab, William L. Johnsonb, and William A. Goddarda
aMaterials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125
bKeck Laboratory of Engineering Materials, California Institute of Technology, Pasadena, California 91125

Recently, we have parameterized 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, crysta-liquid, liquid-crystal transformation in (Ni-Cu), liquid to glass transformation in a model glass former, (Ag-Cu).

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