Diffusion properties of tungsten
from atomistic simulations with ab initio potentials
Mundim KC, Malbouisson LAC, Dorfman
S, Fuks D, Van Humbeeck J, Liubich V
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
539: 191-197 Sp. Iss. SI APR 20 2001
Abstract:
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.
Author Keywords:
diffusion, tungsten, vacancy, interatomic potentials, non-empirical
calculations
KeyWords Plus:
VACANCY SOLID-SOLUTION, BCC TRANSITION-METALS, SELF-DIFFUSION, ARRHENIUS
PLOT, FORCES
Addresses:
Mundim KC, Univ Fed Bahia, Inst Phys, Salvador, BA, Brazil
Univ Fed Bahia, Inst Phys, Salvador, BA, Brazil
Technion Israel Inst Technol, Fac Phys, IL-32000 Haifa, Israel
Katholieke Univ Leuven, Dept Mat Engn, Louvain, Belgium
Ben Gurion Univ Negev, Dept Mat Engn, IL-84105 Beer Sheva, Israel
Publisher: ELSEVIER
SCIENCE BV, AMSTERDAM
IDS Number: 417LB
ISSN:
0166-1280