First principles phonon calculations in materials science
First principles phonon calculations in materials science
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DOI：
10.1016/j.scriptamat.2015.07.021
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发表时间：
2015-11-01
影响因子：
6
通讯作者：
Tanaka, Isao
中科院分区：
文献类型：
--
作者：
Togo, Atsushi;Tanaka, Isao
声子在材料的动力学行为和热学性质中起着至关重要的作用，是材料科学基础问题中的中心课题。第一原理声子计算的重要性不能过分强调。Phonopy是作者开发的一个开放源代码，已在世界范围内得到广泛应用。在这里，我们演示声子的基本方程的性质，并显示例子如何声子计算在材料科学中的应用。(C)2015 Acta Materialia Inc.由Elsevier Ltd.发布。这是CC BY许可下的开放获取文章（http：//creativecommons.orgilicenses/by/4.0/）。
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/).