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基于第一性原理的金属导热性能研究
崔洋, 李寿航, 应韬, 鲍华, 曾小勤

Research on the Thermal Conductivity of Metals Based on First Principles
CUI Yang, LI Shouhang, YING Tao, BAO Hua, ZENG Xiaoqin
表1 电子热导率与声子热导率常用计算方法的用时比较
Table 1 Time comparisons of common calculation methods for electronic thermal conductivity (κe) and phonon thermal conductivity (κph)
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C.R.TQuantum-EspressoVASPSlackPhonon-Boltzmann
Mg153114
Mg2Si2149128
Mg2Ca2138124