Construction of interatomic potentials of V-W on the basis of CALPHAD data on the formation enthalpy

Abstract

The problem of reliability of the prediction of alloy properties, which can be established from the results of atomistic simulations, is one of the factors constraining the integration of computer modeling into effective technologies for the development of new materials. The solution of this problem requires further development of methods for constructing interatomic potentials to improve the reliability of theoretical predictions, including the properties of materials at moderate and high temperatures. In this paper a new method for constructing interatomic potentials in binary systems is proposed. The method uses CALPHAD and experimental data on the formation enthalpies and lattice parameters, including characteristics at moderate and high temperatures. The new method is tested on the example of solid solutions of V-W system. The constructed V-W potentials predict the formation enthalpies and lattice parameters in good agreement with the known CALPHAD data at 2000 K and the results of experimental studies at 300 K, respectively. The new method can be applied to specify the interactions between atoms in multicomponent systems.The problem of reliability of the prediction of alloy properties, which can be established from the results of atomistic simulations, is one of the factors constraining the integration of computer modeling into effective technologies for the development of new materials. The solution of this problem requires further development of methods for constructing interatomic potentials to improve the reliability of theoretical predictions, including the properties of materials at moderate and high temperatures. In this paper a new method for constructing interatomic potentials in binary systems is proposed. The method uses CALPHAD and experimental data on the formation enthalpies and lattice parameters, including characteristics at moderate and high temperatures. The new method is tested on the example of solid solutions of V-W system. The constructed V-W potentials predict the formation enthalpies and lattice parameters in good agreement with the known CALPHAD data at 2000 K and the results of experimental studi...