Journal
SCRIPTA MATERIALIA
Volume 108, Issue -, Pages 1-5Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.scriptamat.2015.07.021
Keywords
First principles phonon calculation; Thermal ellipsoid; Thermal expansion
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Funding
- JSPS [25106005, 26820284]
- MEXT through ESISM
- Grants-in-Aid for Scientific Research [25106005, 26820284] Funding Source: KAKEN
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Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principles phonon calculations cannot be overly emphasized. Phonopy is an open source code for such calculations launched by the present authors, which has been world-widely used. Here we demonstrate phonon properties with fundamental equations and show examples how the phonon calculations are applied in materials science. (C) 2015 Acta Materialia Inc. Published by Elsevier Ltd. This is an open access article under the CC BY license (http://creativecommons.orgilicenses/by/4.0/).
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