期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 148, 期 -, 页码 249-259出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2018.02.042
关键词
Ab initio; Point defects; Finite temperatures
资金
- European Research Council (ERC) under the EU's Horizon Research and Innovation Programme [639211]
- European Research Council (ERC) [639211] Funding Source: European Research Council (ERC)
The formation and lifetime of point defects is governed by an interplay of kinetics and thermodynamic stability. To evaluate the stability under process conditions, empirical potentials and ab initio calculations at T = 0 K are often not sufficient. Therefore, various concepts to determine the full temperature dependence of the free energy of point defects with ab initio accuracy are reviewed. Examples for the importance of accurately describing defect properties include the stabilization of vacancies by impurities and the non-Arrhenius behaviour of vacancy formation energies due to anharmonic lattice vibrations. (C) 2018 Elsevier B.V. All rights reserved.
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