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Sliding and decohesion of Σ3<111> grain boundary in tungsten: Monte Carlo simulations with many-body ab initio potentials

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4 Author(s)
Dorfman, Simon ; Faculty of Physics, Israel Institute of Technology-Technion, 32000 Haifa, Israel ; Mundim, Kleber C. ; Liubich, Vlad ; Fuks, D.

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We perform atomistic simulations of the properties of the Σ3<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. © 2001 American Institute of Physics.

Published in:

Journal of Applied Physics  (Volume:90 ,  Issue: 2 )