Interatomic potentials for atomistic simulations of the Ti-Al system

Rajendra R. Zope and Y. Mishin
Phys. Rev. B 68, 024102 – Published 14 July 2003
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Abstract

Semiempirical interatomic potentials have been developed for Al, αTi, and γTiAl within the embedded atom method (EAM) formalism by fitting to a large database of experimental as well as ab initio data. The ab initio calculations were performed by the linearized augmented plane wave (LAPW) method within the density functional theory to obtain the equations of state for a number of crystal structures of the Ti-Al system. Some of the calculated LAPW energies were used for fitting the potentials while others for examining their quality. The potentials correctly predict the equilibrium crystal structures of the phases and accurately reproduce their basic lattice properties. The potentials are applied to calculate the energies of point defects, surfaces, and planar faults in the equilibrium structures. Unlike earlier EAM potentials for the Ti-Al system, the proposed potentials provide a reasonable description of the lattice thermal expansion, demonstrating their usefulness for molecular-dynamics and Monte Carlo simulations at high temperatures. The energy along the tetragonal deformation path (Bain transformation) in γTiAl calculated with the EAM potential is in fairly good agreement with LAPW calculations. Equilibrium point defect concentrations in γTiAl are studied using the EAM potential. It is found that antisite defects strongly dominate over vacancies at all compositions around stoichiometry, indicating that γTiAl is an antisite disorder compound, in agreement with experimental data.

  • Received 15 November 2002

DOI:https://doi.org/10.1103/PhysRevB.68.024102

©2003 American Physical Society

Authors & Affiliations

Rajendra R. Zope and Y. Mishin*

  • School of Computational Sciences, George Mason University, Fairfax, Virginia 22030, USA

  • *Email address: rzope@scs.gmu.edu, ymishin@gmu.edu

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Vol. 68, Iss. 2 — 1 July 2003

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