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Calculating free energies of point defects from ab initio

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Zhang,  Xi
Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Grabowski,  Blazej
Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Hickel,  Tilmann
Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Neugebauer,  Jörg
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Citation

Zhang, X., Grabowski, B., Hickel, T., & Neugebauer, J. (2018). Calculating free energies of point defects from ab initio. Computational Materials Science, 148, 249-259. doi:10.1016/j.commatsci.2018.02.042.


Cite as: https://hdl.handle.net/21.11116/0000-0001-E760-E
Abstract
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=0K 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. © 2018