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2 Al、Mg和Zn的晶体结构与点阵常数

Table 2 Crystal structures and lattice constants (a₀ and c₀) of Al, Mg, and Zn

Phase	Spacegroup	Lattice constant / nm				Unit cell volume / 10³ nm³
		Calculated		Ref.[25]		Calculated	Ref.[25]
		a₀	c₀	a₀	c₀
Al	$F m \overset{ˉ}{3} m$	40.4	-	40.4	-	16.47	16.47
Mg	$P 6_{3} / m m c$	32.1	52.2	31.8	52.2	46.62	45.63
Zn	$P 6_{3} / m m c$	25.7	44.3	26.7	46.3	25.42	28.65