Impact of segregated interstitials on structures and energies of tilt grain boundaries in Mo

II Novoselov and AV Yanilkin, COMPUTATIONAL MATERIALS SCIENCE, 112, 276-281 (2016).

DOI: 10.1016/j.commatsci.2015.11.004

In this work we investigate evolution of grain boundary properties as a result of interstitials' segregation. Both symmetrical and asymmetrical boundaries were considered. Interstitials were absorbed in a diffusive manner. The results of the conducted atomistic modeling reveal the ability of symmetric grain boundaries to recover their structure after segregation of a certain number of defects. Asymmetric boundary, which is scrutinized in this paper, does not clearly demonstrate reconstruction, but increase in its potential energy or any other evidences of growing instability were also not observed. For both symmetric and asymmetric boundaries several distinctive modes of interstitials' segregation can be determined. (C) 2015 Elsevier B.V. All rights reserved.

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