Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed by Ab initio Thermodynamics
We study the temperature dependence of the Gibbs energy of vacancy formation in Al and Cu from T=0 K up to the melting temperature, fully taking into account anharmonic contributions. Our results show that the formation entropy of vacancies is not constant as often assumed but increases almost line...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2014-02-01
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| Series: | Physical Review X |
| Online Access: | http://doi.org/10.1103/PhysRevX.4.011018 |