Electronic mechanism of shear modulus enhancement in rare earth intermetallics Yb1-xTmxAl3

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	Electronic mechanism of shear modulus enhancement in rare earth intermetallics Yb1-xTmxAl3
	Sa, Baisheng ; Zhou, Jian ; Sun, Zhimei ; Zhou J(周健) ; Sun ZM(孙志梅)
刊名	http://dx.doi.org/10.1016/j.intermet.2011.03.007
	2011-07
关键词	THERMOELECTRIC-MATERIALS TRANSPORT-PROPERTIES SKUTTERUDITES PERFORMANCE YBAL3
英文摘要	National Natural Science Foundation of China [60976005]; program for New Century Excellent Talents in University [NCET-08-0474]; Outstanding Young Scientists Foundation of Fujian Province of China [2010J0103]; Rare earth elements doped thermoelectric materials Yb1-xMxAl3 (M = Ho, Er and Tm) demonstrated anomalously enhanced shear modulus [Zhou J et al, Intermetallics, 2010; 18:2394]. However, the origin of the shear modulus enhancement has not yet been understood. In this work, we shed light on this mechanism by systematically analyzing the band structure and charge density near the Fermi energy of Yb1-xTmxAl3 under various shear stresses on the basis of ab initio total energy calculations. We have showed that the valence band maximum (VBM) is very sensitive to shearing and plays an important role for the shear modulus enhancement. Since the valence electron structures of Ho. Er and Tm in Yb1-xMxAl3 (M = Ho, Er and Tm) alloys are very similar, the present results will provide a fundamental understanding on the electronic origin of shear properties in these rare earth intermetallics. (C) 2011 Elsevier Ltd. All rights reserved.
语种	英语
出版者	INTERMETALLICS
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/87172]
专题	材料学院－已发表论文
推荐引用方式 GB/T 7714	Sa, Baisheng,Zhou, Jian,Sun, Zhimei,et al. Electronic mechanism of shear modulus enhancement in rare earth intermetallics Yb1-xTmxAl3[J]. http://dx.doi.org/10.1016/j.intermet.2011.03.007,2011.
APA	Sa, Baisheng,Zhou, Jian,Sun, Zhimei,周健,&孙志梅.(2011).Electronic mechanism of shear modulus enhancement in rare earth intermetallics Yb1-xTmxAl3.http://dx.doi.org/10.1016/j.intermet.2011.03.007.
MLA	Sa, Baisheng,et al."Electronic mechanism of shear modulus enhancement in rare earth intermetallics Yb1-xTmxAl3".http://dx.doi.org/10.1016/j.intermet.2011.03.007 (2011).