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  Calculating free energies of point defects from ab initio

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.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-E760-E Version Permalink: http://hdl.handle.net/21.11116/0000-0001-E761-D
Genre: Journal Article

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 Creators:
Zhang, Xi1, Author              
Grabowski, Blazej1, Author              
Hickel, Tilmann2, Author              
Neugebauer, Jörg3, Author              
Affiliations:
1Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
2Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
3Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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Free keywords: Defects; Free energy; Lattice vibrations; Point defects; Temperature distribution; Vacancies, Ab initio; Ab initio calculations; Anharmonic lattices; Empirical potentials; Finite temperatures; Kinetics and thermodynamics; Temperature dependence; Vacancy formation energies, Calculations
 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

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Language(s): eng - English
 Dates: 2018-06-01
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1016/j.commatsci.2018.02.042
BibTex Citekey: Zhang2018249
 Degree: -

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Title: Computational Materials Science
  Abbreviation : Comput. Mater. Sci.
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier
Pages: - Volume / Issue: 148 Sequence Number: - Start / End Page: 249 - 259 Identifier: ISSN: 0927-0256
CoNE: https://pure.mpg.de/cone/journals/resource/954925567766