Phase stability and electronic structures of YbAl3-xMx (M = Mg, Cu, Zn, In and Sn) studied by first-principles calculations

Jian Zhou; Zhimei Sun; Xuan Cheng; Ying Zhang

doi:10.1016/j.intermet.2009.04.008

Phase stability and electronic structures of YbAl_3-xM_x (M = Mg, Cu, Zn, In and Sn) studied by first-principles calculations

Jian Zhou
, Zhimei Sun^*
, Xuan Cheng
, Ying Zhang

^*Corresponding author for this work

Xiamen University

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Abstract

YbAl₃ is a potential thermoelectric (TE) material to be used in TE power generator utilizing waste heat sources. This work systematically investigated the alloying behavior of M in YbAl_3-xM_x (M = Mg, Cu, Zn, In and Sn) and their electronic structures by first-principles calculations. The solubility of alloying elements M and phase stability of YbAl_3-xM_x were studied by analyzing the elastic constants, formation and cohesive energies. The results show that Mg, In and Sn are the effective alloying elements for preparing YbAl_3-xM_x solid solutions, which are helpful for improving TE properties of YbAl₃.

Original language	English
Pages (from-to)	995-999
Number of pages	5
Journal	Intermetallics
Volume	17
Issue number	12
DOIs	https://doi.org/10.1016/j.intermet.2009.04.008
State	Published - Dec 2009
Externally published	Yes

Keywords

A. Rare-earth intermetallics
E. Ab initio calculations
G. Thermoelectric power generation

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10.1016/j.intermet.2009.04.008

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title = "Phase stability and electronic structures of YbAl3-xMx (M = Mg, Cu, Zn, In and Sn) studied by first-principles calculations",

abstract = "YbAl3 is a potential thermoelectric (TE) material to be used in TE power generator utilizing waste heat sources. This work systematically investigated the alloying behavior of M in YbAl3-xMx (M = Mg, Cu, Zn, In and Sn) and their electronic structures by first-principles calculations. The solubility of alloying elements M and phase stability of YbAl3-xMx were studied by analyzing the elastic constants, formation and cohesive energies. The results show that Mg, In and Sn are the effective alloying elements for preparing YbAl3-xMx solid solutions, which are helpful for improving TE properties of YbAl3.",

keywords = "A. Rare-earth intermetallics, E. Ab initio calculations, G. Thermoelectric power generation",

author = "Jian Zhou and Zhimei Sun and Xuan Cheng and Ying Zhang",

year = "2009",

month = dec,

doi = "10.1016/j.intermet.2009.04.008",

language = "英语",

volume = "17",

pages = "995--999",

journal = "Intermetallics",

issn = "0966-9795",

publisher = "Elsevier Ltd",

number = "12",

}

TY - JOUR

T1 - Phase stability and electronic structures of YbAl3-xMx (M = Mg, Cu, Zn, In and Sn) studied by first-principles calculations

AU - Zhou, Jian

AU - Sun, Zhimei

AU - Cheng, Xuan

AU - Zhang, Ying

PY - 2009/12

Y1 - 2009/12

N2 - YbAl3 is a potential thermoelectric (TE) material to be used in TE power generator utilizing waste heat sources. This work systematically investigated the alloying behavior of M in YbAl3-xMx (M = Mg, Cu, Zn, In and Sn) and their electronic structures by first-principles calculations. The solubility of alloying elements M and phase stability of YbAl3-xMx were studied by analyzing the elastic constants, formation and cohesive energies. The results show that Mg, In and Sn are the effective alloying elements for preparing YbAl3-xMx solid solutions, which are helpful for improving TE properties of YbAl3.

AB - YbAl3 is a potential thermoelectric (TE) material to be used in TE power generator utilizing waste heat sources. This work systematically investigated the alloying behavior of M in YbAl3-xMx (M = Mg, Cu, Zn, In and Sn) and their electronic structures by first-principles calculations. The solubility of alloying elements M and phase stability of YbAl3-xMx were studied by analyzing the elastic constants, formation and cohesive energies. The results show that Mg, In and Sn are the effective alloying elements for preparing YbAl3-xMx solid solutions, which are helpful for improving TE properties of YbAl3.

KW - A. Rare-earth intermetallics

KW - E. Ab initio calculations

KW - G. Thermoelectric power generation

UR - https://www.scopus.com/pages/publications/69449087472

U2 - 10.1016/j.intermet.2009.04.008

DO - 10.1016/j.intermet.2009.04.008

M3 - 文章

AN - SCOPUS:69449087472

SN - 0966-9795

VL - 17

SP - 995

EP - 999

JO - Intermetallics

JF - Intermetallics

IS - 12

ER -

Phase stability and electronic structures of YbAl_3-xM_x (M = Mg, Cu, Zn, In and Sn) studied by first-principles calculations

Abstract

Keywords

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