Development of suitable interatomic potentials for simulation of liquid and amorphous Cu-Zr alloys

TitleDevelopment of suitable interatomic potentials for simulation of liquid and amorphous Cu-Zr alloys
Publication TypeJournal Article
Year of Publication2009
AuthorsMendelev MI, Kramer MJ, Ott RT, Sordelet DJ, Yagodin D, Popel P
Journal TitlePhilosophical Magazine
Volume89
Pages967-987
Date Published04/01
ISBN Number1478-6435
Accession NumberISI:000265380600003
Keywordsaluminum, appropriate, crystalline, cu33zr67, diffraction methods, embedded-atom method, interatomic potential, metallic glasses, model, molecular dynamic simulations, structural behavior, system
Abstract

We present a new semi-empirical potential suitable for molecular dynamics simulations of liquid and amorphous Cu-Zr alloys. To provide input data for developing the potential, new experimental measurements of the structure factors for amorphous Cu64.5Zr35.5 alloy were performed. In this work, we propose a new method to include diffraction data in the potential development procedure, which also includes fitting to first-principles and liquid density and enthalpy of mixing data. To refine the new potential, we used first-principles and liquid enthalpy of mixing data published earlier combined with the densities of liquid Cu64.5Zr35.5 measured over a range of temperatures. We show that the potential predicts a liquid-to-glass transition temperature that agrees reasonably well with experimental data. Finally, we compare the new potential with two previously developed semi-empirical potentials for Cu-Zr alloys and examine their comparative and contrasting descriptions of structure and properties for Cu64.5Zr35.5 liquids and glasses.

URL<Go to ISI>://000265380600003
DOI10.1080/14786430902832773Pii 910503793