Diffusion properties of tungsten from atomistic simulations with ab initio potentials
Mundim, K.C. × Malbouisson, L.A.C. Dorfman, S. Fuks, D. Van Humbeeck, Jan Liubich, V. #
Elsevier Scientific Pub. Co.
Journal of Molecular Structure. Theochem vol:539 pages:191-197
The results of atomistic simulations of migration and formation energies of mono- and di-vacancies in bulk tungsten are presented in our paper. The interatomic potential for tungsten was extracted with the recursive procedure from ah initio calculations of the cohesive energy. A stochastic molecular dynamics using a generalized simulated annealing procedure was employed in the simulations. Calculated values of mono- and di-vacancies energy parameters are in a good agreement with experimental data and with the results of other calculations. (C) 2001 Elsevier Science B.V. All rights reserved.