Many-body ab initio potentials in simulations of grain boundary sliding and decohesion in metals

S. Dorfman; D. E. Ellis; K. C. Mundim; V. Liubich; D. Fuks

doi:10.1002/1527-2648(20020806)4:8<580::AID-ADEM580>3.0.CO;2-E

Many-body ab initio potentials in simulations of grain boundary sliding and decohesion in metals

S. Dorfman, D. E. Ellis, K. C. Mundim, V. Liubich, D. Fuks

Department of Materials Engineering

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

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 tine vicinity of the GB and show how the sliding or decohesion shifts influence the penetration of the elastic field inside the grain.

Original language	English
Pages (from-to)	580-584
Number of pages	5
Journal	Advanced Engineering Materials
Volume	4
Issue number	8
DOIs	https://doi.org/10.1002/1527-2648(20020806)4:8<580::AID-ADEM580>3.0.CO;2-E
State	Published - 1 Aug 2002

ASJC Scopus subject areas

General Materials Science
Condensed Matter Physics

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10.1002/1527-2648(20020806)4:8<580::AID-ADEM580>3.0.CO;2-E

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AU - Ellis, D. E.

AU - Mundim, K. C.

AU - Liubich, V.

AU - Fuks, D.

PY - 2002/8/1

Y1 - 2002/8/1

N2 - 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 tine vicinity of the GB and show how the sliding or decohesion shifts influence the penetration of the elastic field inside the grain.

AB - 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 tine vicinity of the GB and show how the sliding or decohesion shifts influence the penetration of the elastic field inside the grain.

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Many-body ab initio potentials in simulations of grain boundary sliding and decohesion in metals

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