Document type:    Article
 Language:            English
Cited References:  37
Times Cited:         0
 

Abstract:
We perform the atomistic simulations of the properties of the Sigma(3)[111] grain boundary in W and demonstrate the influence of
boron additive on the resistance of the grain boundary with respect to different shifts. The interatomic potentials used in these
simulations are obtained from ab initio total energy calculations. These calculations are carried out in the framework of density functional
theory in the coherent potential approximation. The recursion procedure to extract A-B type interatomic potentials is suggested.

KeyWords Plus:
ELECTRONIC-STRUCTURE, MAGNETIC-PROPERTIES, ALLOYS, APPROXIMATION, OPTIMIZATION,
IMPURITIES, ALUMINUM, FEAL

Addresses:
Fuks D, Univ Fed Bahia, Inst Phys, Salvador, BA, Brazil.
Univ Fed Bahia, Inst Phys, Salvador, BA, Brazil.
Ben Gurion Univ Negev, Dept Mat Engn, IL-84105 Beer Sheva, Israel.
Technion Israel Inst Technol, Fac Phys, IL-32000 Haifa, Israel.

Publisher:            WORLD SCIENTIFIC PUBL CO PTE LTD, SINGAPORE
IDS Number:      300LQ
ISSN:                 0218-625X