Exploratory Study of Substitutional Elements in Mg2Si for Inducing State of Negative Chemical Pressure

被引:5
作者
Imai, Yoji [1 ]
Hirayama, Naomi [2 ,4 ]
Yamamoto, Atsushi [1 ]
Iida, Tsutomu [2 ]
Takarabe, Ken-ichi [3 ]
机构
[1] Natl Inst Adv Ind Sci & Technol, Tsukuba, Ibaraki 3058568, Japan
[2] Tokyo Univ Sci, Noda, Chiba 2788510, Japan
[3] Okayama Univ Sci, Okayama 7000005, Japan
[4] Osaka Univ, Toyonaka, Osaka 5600043, Japan
关键词
Mg2Si; thermoelectric performance; negative pressure; substitution; THERMOELECTRIC PROPERTIES; ENERGETIC PREDICTION; TRANSPORT-PROPERTIES; TRANSITIONS; SYSTEM;
D O I
10.2320/matertrans.M2017410
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
First-principles calculations were used to investigate the effects of substituting a Mg atom in Mg2Si with a foreign atom. The aim was to chemically induce a state of negative pressure for Mg2Si, which would theoretically increase its thermoelectric power factor. First, density of states (DOS) calculations were performed for Mg2Si with a Mg atom substituted with Group 3-12 elements (Sc to Zn). The results suggest that Group 3 and 4 elements are good candidates because the main features of the DOS curves for the substituted Mg2Si were the same as that of the undoped semiconductor. Structural optimization and energy calculations were then performed for Mg2Si substituted with Sc, Y, La, Ti, Z, and Hf. Only Sc and Y showed negative energy changes as a result of the substitutional reaction. The volume changes indicate that only Y is an appropriate substitutional element for inducing a state of negative pressure for Mg2Si.
引用
收藏
页码:1417 / 1422
页数:6
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