Title: Diffusion properties of tungsten from atomistic simulations with ab initio potentials
Authors: Mundim, K.C. ×
Malbouisson, L.A.C.
Dorfman, S.
Fuks, D.
Van Humbeeck, Jan
Liubich, V. #
Issue Date: 2001
Publisher: Elsevier Scientific Pub. Co.
Series Title: Journal of Molecular Structure. Theochem vol:539 pages:191-197
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.
ISSN: 0166-1280
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Physical Metallurgy and Materials Engineering Section (-)
× corresponding author
# (joint) last author

Files in This Item:
File Status SizeFormat
pub00027.pdf Published 143KbAdobe PDFView/Open Request a copy

These files are only available to some KU Leuven Association staff members


All items in Lirias are protected by copyright, with all rights reserved.

© Web of science