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|Title:||Development of suitable interatomic potentials for simulation of liquid and amorphous Cu-Zr alloys|
|Authors:||Mendelev, M. I.|
Kramer, M. J.
Ott, R. T.
Sordelet, D. J.
|Publisher:||TAYLOR & FRANCIS LTD|
|Citation:||Development of suitable interatomic potentials for simulation of liquid and amorphous Cu-Zr alloys / M. I. Mendelev, M. J. Kramer, R. T. Ott [и др.] // Philosophical magazine. — 2009. — Vol. 89, iss. 11. — P. 967-987.|
|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.|
MOLECULAR DYNAMIC SIMULATIONS
|Appears in Collections:||Научные публикации, проиндексированные в Scopus и Web of Science|
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