Abstract:
        We performed nonempirical simulations of the properties of the tungsten Sigma(3)(111) grain boundary (GB) with a boron atom and demonstrate the influence of many-body interactions on the resistance of the GB with respect to sliding. We also studied the propagation of relaxations in the vicinity of the GB. The many-body interatomic potentials (IP) used in these simulations were obtained with the recursion procedure from ab initio total energy calculations. At each step of the slip process, the equilibrium positions of the atoms near GB were calculated with the generalized simulated annealing technique. It was demonstrated how the sliding shift influences the penetration of the elastic field inside the grain.

Author Keywords:
many-body interactions, grain boundaries, sliding, tungsten, boron, ab initio calculations

KeyWords Plus:
AB-INITIO POTENTIALS, BORON INTERSTITIALS, MOLECULAR-DYNAMICS, TRANSITION-METALS, VACANCY-FORMATION, BAND THEORY, TUNGSTEN, SIMULATIONS, PHOSPHORUS, IRON

Addresses:
Dorfman S, Technion Israel Inst Technol, Dept Phys, IL-32000 Haifa, Israel
Technion Israel Inst Technol, Dept Phys, IL-32000 Haifa, Israel
Ben Gurion Univ Negev, Dept Mat Engn, IL-84105 Beer Sheva, Israel
Univ Fed Bahia, Inst Phys, Salvador, BA, Brazil
Univ Brasilia, Inst Quim, BR-70919970 Brasilia, DF, Brazil
Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA

Publisher: JOHN WILEY & SONS INC, HOBOKEN

ISSN: 0020-7608