Abstract:
Formation of W-B solid solutions for different concentrations of boron is studied within nonempirical modeling. We consider ordering tendencies, study electronic structure and provide total energy calculations on the basis of coherent potential approximation. We also study an equilibrium structure of a lattice with Sigma (3)< 111 > grain boundary in pure tungsten and in tungsten-based solid solution with boron additives. We used simulated annealing methods in atomistic simulations to obtain relaxed configurations of the lattice in the vicinity of grain boundary. (C) 2001 Elsevier Science B.V. All rights reserved.

Author Keywords:
boron interstitials, tungsten, nonempirical simulations

KeyWords Plus:
ELECTRONIC-STRUCTURE, SOLID-SOLUTIONS, GRAIN-BOUNDARY, ALLOYS, OPTIMIZATION, METALS, APPROXIMATION, CARBON, COPPER

Addresses:
Fuks D, Ben Gurion Univ Negev, Dept Mat Engn, POB 653, IL-84105 Beer Sheva, Israel
Ben Gurion Univ Negev, Dept Mat Engn, IL-84105 Beer Sheva, Israel
Univ Brasilia, Inst Quim, BR-70919970 Brasilia, Brazil
Technion Israel Inst Technol, Fac Phys, IL-32000 Haifa, Israel
Univ Osnabruck, Dept Phys, D-49069 Osnabruck, Germany

Publisher:        ELSEVIER SCIENCE BV, AMSTERDAM
IDS Number:   447GG
ISSN:              0921-4526