Sliding and decohesion of Sigma(3)< 111 > grain boundary in tungsten: Monte Carlo simulations with many-body ab initio potentials -- Web of Science 5.0

Sliding and decohesion of Sigma(3)< 111 > grain boundary in tungsten:
Monte Carlo simulations with many-body ab initio potentials
Dorfman S, Mundim KC, Liubich V, Fuks D
JOURNAL OF APPLIED PHYSICS
90 (2): 705-712 JUL 15 2001

Abstract:
We perform atomistic simulations of the properties of the Sigma (3)< 111 > grain boundary (GB) in W and demonstrate the influence of many-body interactions on the resistance of the grain boundary with respect to sliding and decohesion shifts. The distribution of the elastic field in the vicinity of the GB is considered. The interatomic potentials used in these simulations are obtained from ab initio total energy calculations using a recursion procedure to extract interatomic potentials. (C) 2001 American Institute of Physics.

KeyWords Plus:
DISLOCATION NUCLEATION, ELECTRONIC-STRUCTURE, MOLECULAR-DYNAMICS, CRACK-TIP, TRANSITION-METALS, VACANCY-FORMATION, PAIR POTENTIALS, BAND THEORY, IRON, PHOSPHORUS

Addresses:
Dorfman S, Technion Israel Inst Technol, Fac Phys, IL-32000 Haifa, Israel
Technion Israel Inst Technol, Fac Phys, IL-32000 Haifa, Israel
Univ Brasilia, Inst Quim, BR-70919970 Brasilia, DF, Brazil
Ben Gurion Univ Negev, Dept Mat Engn, IL-84105 Beer Sheva, Israel

Publisher:        AMER INST PHYSICS, MELVILLE
IDS Number:   448ZN
ISSN:               0021-8979