Development of suitable interatomic potentials for simulation of liquid and amorphous Cu–Zr alloys
Top Cited Papers
- 11 April 2009
- journal article
- research article
- Published by Taylor & Francis Ltd in Philosophical Magazine
- Vol. 89 (11), 967-987
- https://doi.org/10.1080/14786430902832773
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.This publication has 31 references indexed in Scilit:
- Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and CuPhilosophical Magazine, 2008
- Development of an interatomic potential for the simulation of phase transformations in zirconiumPhilosophical Magazine Letters, 2007
- Structural aspects of elastic deformation of a metallic glassPhysical Review B, 2006
- Development of new interatomic potentials appropriate for crystalline and liquid ironPhilosophical Magazine, 2003
- Determination of alloy interatomic potentials from liquid-state diffraction dataPhysical Review B, 2002
- Adjusting the melting point of a model system via Gibbs-Duhem integration: Application to a model of aluminumPhysical Review B, 2000
- Interatomic Potentials from First-Principles Calculations: The Force-Matching MethodEurophysics Letters, 1994
- Melting line of aluminum from simulations of coexisting phasesPhysical Review B, 1994
- A simple empirical N-body potential for transition metalsPhilosophical Magazine A, 1984
- Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metalsPhysical Review B, 1984