TY - JOUR
T1 - First-principles investigations on phase stability and electronic structures of Yb1-xMxAl3 (M = Ho, Er and Tm) alloys
AU - Zhou, Jian
AU - Sa, Baisheng
AU - Sun, Zhimei
PY - 2010/12
Y1 - 2010/12
N2 - YbAl3 is a promising thermoelectric (TE) material to be used at near room temperature in TE power generator by waste heat sources. This work systematically investigated the alloying behavior of M in Yb1-xM xAl3 (M = Ho, Er and Tm) and their electronic structures by first-principles calculations. The solubility of alloying elements M and phase stability of Yb1-xMxAl3 were studied by analyzing the elastic constants, energies of formation and cohesive energies. The variation of shear modulus c44 with composition was discussed in terms of valence electron concentration. The results show that Ho, Er and Tm can continuously substitute Yb in YbAl3 and form completely miscible Yb1-xMxAl3 solid solutions, which are helpful for improving the TE properties of YbAl3.
AB - YbAl3 is a promising thermoelectric (TE) material to be used at near room temperature in TE power generator by waste heat sources. This work systematically investigated the alloying behavior of M in Yb1-xM xAl3 (M = Ho, Er and Tm) and their electronic structures by first-principles calculations. The solubility of alloying elements M and phase stability of Yb1-xMxAl3 were studied by analyzing the elastic constants, energies of formation and cohesive energies. The variation of shear modulus c44 with composition was discussed in terms of valence electron concentration. The results show that Ho, Er and Tm can continuously substitute Yb in YbAl3 and form completely miscible Yb1-xMxAl3 solid solutions, which are helpful for improving the TE properties of YbAl3.
KW - A. aluminides, miscellaneous
KW - B. elastic properties
KW - E. ab-initio calculations
KW - E. electronic structure, calculation
KW - E. phase stability, prediction
UR - https://www.scopus.com/pages/publications/77957874037
U2 - 10.1016/j.intermet.2010.08.034
DO - 10.1016/j.intermet.2010.08.034
M3 - 文章
AN - SCOPUS:77957874037
SN - 0966-9795
VL - 18
SP - 2394
EP - 2398
JO - Intermetallics
JF - Intermetallics
IS - 12
ER -