Relaxation of atoms in the tungsten Sigma(3)(111) grain boundary with and without boron interstitials

Authors
Mundim, KC Liubich, V Dorfman, S Felsteiner, J Fuks, D Borstel, G
Citation
Kc. Mundim et al., Relaxation of atoms in the tungsten Sigma(3)(111) grain boundary with and without boron interstitials, SOL ST COMM, 118(6), 2001, pp. 301-304
Citations number
19
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
SOLID STATE COMMUNICATIONS
ISSN journal
00381098 → ACNP
Volume
118
Issue
6
Year of publication
2001
Pages
301 - 304
Database
ISI
SICI code
0038-1098(2001)118:6<301:ROAITT>2.0.ZU;2-4
Abstract
We study lattice reconstruction of tungsten near the Sigma (3)(111) grain b oundary (GB) and calculate relaxations of atoms in the vicinity of the Sigm a (3)GB in tungsten with and without boron interstitials. Monte Carlo (MC) atomistic simulations have been used to obtain the relaxed configuration of the lattice in the vicinity of the GB. The interacting potentials used in these simulations were obtained by a recursion procedure from nonempirical calculations. We show that boron atoms influence significantly the structur e of the lattice in near the tungsten Sigma (3)(111) GB. The displacements of the atoms are determined mainly by W-B and W-W interactions. (C) 2001 El sevier Science Ltd. Ail rights reserved.