Effects of Heavy Element Substitution on Electronic Structure and Lattice Thermal Conductivity of Fe2VAl Thermoelectric Material

被引：34

作者：

Terazawa, Yuichi ^{[1
]}

Mikami, Masashi ^{[2
]}

Itoh, Takashi ^{[3
]}

Takeuchi, Tsunehiro ^{[1
,3
]}

机构：

[1] Nagoya Univ, Dept Appl Phys, Nagoya, Aichi 4648603, Japan

[2] Natl Inst Adv Ind Sci & Technol, Mat Res Inst Sustainable Dev, Nagoya, Aichi 4638560, Japan

[3] Nagoya Univ, EcoTopia Sci Inst, Nagoya, Aichi 4648603, Japan

来源：

JOURNAL OF ELECTRONIC MATERIALS | 2012年 / 41卷 / 06期

关键词：

Thermoelectric properties; electronic structure; band calculation; cluster calculation; Heusler alloy; MERIT;

D O I：

10.1007/s11664-011-1862-z

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

By using first-principles cluster calculations, we identified that Ta or W substitution for V is useful for decreasing the lattice thermal conductivity of the Fe2VAl Heusler alloy without greatly affecting the electron transport properties. It was clearly confirmed that the Fe-2(V1- Ta )Al0.95Si0.05 ( = 0, 0.025, 0.05), Fe-2(V0.9- Ta Ti-0.1)Al ( = 0, 0.10, 0.20), and Fe-2(V0.9-2 W Ti0.1+ )Al ( = 0, 0.05, 0.10) alloys indeed possessed large Seebeck coefficient regardless of the amounts of substituted elements, while their lattice thermal conductivity was effectively reduced. As a result of partial substitution of Ta for V, we succeeded in increasing the magnitude of the dimensionless figure of merit of the Heusler phase up to 0.2, which is five times as large as the Ta-free compound.

引用

页码：1348 / 1353

页数：6