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Many‐Body Ab Initio Potentials in Simulations of Grain Boundary Sliding and Decohesion in Metals
Author(s) -
Dorfman S.,
Ellis D.E.,
Mundim K.C.,
Liubich V.,
Fuks D.
Publication year - 2002
Publication title -
advanced engineering materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.938
H-Index - 114
eISSN - 1527-2648
pISSN - 1438-1656
DOI - 10.1002/1527-2648(20020806)4:8<580::aid-adem580>3.0.co;2-e
Subject(s) - materials science , grain boundary , monte carlo method , ab initio , ab initio quantum chemistry methods , field (mathematics) , physics , metallurgy , microstructure , statistics , mathematics , quantum mechanics , molecule , pure mathematics
A direct scheme for theoretical study of sliding and decohesion properties of the grain boundaries (GB) in metals is presented here. This approach combines ab initio calculations and Monte Carlo (MC) simulations with non‐empirical many‐body (MB) potentials. The authors studied the propagation of the elastic field in the vicinity of the GB and show how the sliding or decohesion shifts influence the penetration of the elastic field inside the grain.