Energetics of point defect interacting with bi-crystal Sigma 3 copper grain boundaries
WS Yu and SP Shen and QF Liu, COMPUTATIONAL MATERIALS SCIENCE, 118, 47-55 (2016).
Point defects interacting with grain boundary (GB) may shed light on point defect sink strength of GB. In this work, vacancy and self- interstitial atom (SIA) formation energies within 25 Sigma 3 < 110 > copper grain boundaries (GBs) were calculated using embedded atom method (EAM) potential. The energetics of point defects interacting with these GBs was analyzed. It is found that the lowest vacancy formation energies in 25 Sigma 3 GBs in general decrease with increasing their inclination angles with respect to Sigma 3 coherent twin GB (CTB). Lowest SIA formation energies in 25 Sigma 3 GBs except CTB, however, shows an increasing trend. The lowest vacancy within Sigma 3 GBs correlates well with average GB energy, but not so for SIA formation energies. Moreover, overall trend of the correlation between lowest vacancy formation energies and GB energies for Sigma 3 GBs and other ten GBs with Sigma ranging from 5 to 13 shows a remarkable decreasing trend, but not obvious for SIA. Void denuded zone (VDZ) widths of GBs that can be used to evaluate the vacancy sink strength of them, correlates with lowest vacancy formation energies as well as average energies of GBs at their equilibrated states. (C) 2016 Elsevier B.V. All rights reserved.
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