Second-nearest-neighbor modified embedded-atom potential for binary Ta-W alloys based on first-principles calculations

作者：Bercegeay C^*; Jomard G; Bernard S

来源：Physical Review B, 2008, 77(10): 104203.

DOI：10.1103/PhysRevB.77.104203

We present a methodology to construct a Ta-W cross potential for Ta-W binary alloys, in the second nearest-neighbor modified embedded atom method formalism, based on ab initio calculations. The first attempt has consisted in fitting the potential on a single reference structure, and has led to a poorly transferable potential, particularly in the W-poor region. Improving our procedure of parametrization by taking into account various structures to fix the angular screening parameters, we have been able to obtain a more transferable potential. The formation energies of some structures not used in the adjustment of the potential and energies of body-centered cubic solid solutions reproduce experimental tendencies. We have also tested the ability of our improved potential to predict melting temperatures of Ta-W alloys.

• 出版日期2008-3
• 单位中国地震局