Static and dynamic tight-binding simulations of the binary NbMo and CuZr alloys

We applied the NRL-tight-binding method in static and molecular dynamics simulations for determining the electronic and dynamic properties of the binary Nb-Mo and Cu-Zr systems. The tight-binding (TB) Hamiltonians were determined by least-square fits to databases obtained by density functional theory calculations that include the band structures and the total energies of the pure elements and the B2(CsCl) structures for the alloys. In previous work we established that the NRL-TB scheme gives accurate predictions of many properties of the pure elements. In this work we present calculations referring to the total energy for various compositions, the band structure, the vacancy formation energies and the mean-squared displacements of NbMo and CuZr in the CsCl structure. © 2008 Elsevier B.V. All rights reserved.

Duke Scholars

Author Michael J Mehl Thomas Lord Department of Mechanical Engineering and Materia ...