<i>Ab Initio</i> Study of Phase Equilibria in <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mrow><msub><mrow><mi>TiC</mi></mrow><mrow><mi mathvariant="italic">x</mi></mrow></msub></mrow></math></span>

P. A. Korzhavyi; L. V. Pourovskii; H. W. Hugosson; A. V. Ruban; B. Johansson

doi:10.1103/PhysRevLett.88.015505

Ab Initio Study of Phase Equilibria in ${TiC}_{x}$

P. A. Korzhavyi, L. V. Pourovskii, H. W. Hugosson, A. V. Ruban, and B. Johansson

Phys. Rev. Lett. 88, 015505 – Published 18 December 2001

Abstract

The phase diagram for the vacancy-ordered structures in the substoichiometric ${TiC}_{x}$ ( $x = 0.5 - 1.0$ ) has been established from Monte Carlo simulations with the long-range pair and multisite effective interactions obtained from ab initio calculations. Three ordered superstructures of vacancies ( ${Ti}_{2} C$ , ${Ti}_{3} C_{2}$ , and ${Ti}_{6} C_{5}$ ) are found to be ground state configurations. Their stability has been verified by full-potential total energy calculations of the fully relaxed structures.

Received 29 January 2001

DOI:https://doi.org/10.1103/PhysRevLett.88.015505

Authors & Affiliations

P. A. Korzhavyi¹, L. V. Pourovskii², H. W. Hugosson², A. V. Ruban³, and B. Johansson^1,2

¹Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, Sweden
²Condensed Matter Theory Group, Department of Physics, Uppsala University, SE-751 21 Uppsala, Sweden
³Center for Atomic-Scale Materials Physics and Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark