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Atomic simulations of GB sliding in pure and segregated bicrystals

Published online by Cambridge University Press:  08 October 2013

Motohiro Yuasa ,
Yasumasa Chino  and
Mamoru Mabuchi
Motohiro Yuasa
Affiliation:
National Institute of Advanced Industrial Science and Technology (AIST), Nagoya, 463-8560 Japan
Yasumasa Chino
Affiliation:
National Institute of Advanced Industrial Science and Technology (AIST), Nagoya, 463-8560 Japan
Mamoru Mabuchi
Affiliation:
Kyoto University, Kyoto, 606-8501 Japan
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Abstract

Grain boundary (GB) sliding is an important deformation mode in polycrystals, and it has been extensively investigated, for example, there are many studies on influences of the atomic geometry in the GB region. However, it is important to investigate GB sliding from the electronic structure of GB for deeper understandings of the sliding mechanisms. In the present work, we investigated the GBs sliding in pure and segregated bicrystals with classical molecular dynamics (MD) simulations and first-principles calculations. It is accepted that the sliding rate is affected by the GB energy. However, there was no correlation between the sliding rate and the GB energy in either the pure or the segregated bicrystals. First-principles calculations revealed that the sliding rate calculated by the MD simulations increases with decreasing minimum charge density at the bond critical point in the GB. This held in both the pure and segregated bicrystals. It seems that the sliding rate depends on atomic movement at the minimum charge density sites.

Keywords

grain boundariessimulationmetal
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1515: Symposium II – Atomic Structure and Chemistry of Domain Interfaces and Grain Boundaries , 2013 , mrsf12-1515-ii03-04
Copyright
Copyright © Materials Research Society 2013 

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