Thermodynamic approaches to determine the vacancy concentration in defective Nb1-xCoSb half-Heusler thermoelectric materials

被引：8

作者：

Li, Xiaofang ^{[1
]}

Li, Zhou ^{[1
]}

Duan, Sichen ^{[1
]}

Qin, Dandan ^{[2
]}

Wang, Qingmei ^{[1
]}

Chen, Chen ^{[1
]}

Li, Shan ^{[1
]}

Cao, Feng ^{[3
]}

Mao, Jun ^{[1
,2
]}

Wang, Cuiping ^{[4
]}

Sui, Jiehe ^{[2
]}

Liu, Xingjun ^{[1
,2
]}

Zhang, Qian ^{[1
,2
]}

机构：

[1] Inst Mat Genome & Big Data, Harbin Inst Technol, Sch Mat Sci & Engn, Shenzhen 518055, Peoples R China

[2] Harbin Inst Technol, State Key Lab Adv Welding & Joining, Harbin 150001, Peoples R China

[3] Harbin Inst Technol, Sch Sci, Shenzhen 518055, Peoples R China

[4] Xiamen Univ, Coll Mat, Xiamen 361005, Peoples R China

来源：

ACTA MATERIALIA | 2022年 / 228卷

基金：

中国国家自然科学基金;

关键词：

Thermoelectric materials; Defective half-Heusler; Vacancy; Phase diagram; CALPHAD; PHASE-DIAGRAM; THERMAL-CONDUCTIVITY; DOPED BI2TE3; PERFORMANCE; SYSTEM; TRANSITION; CALPHAD; RULE;

D O I：

10.1016/j.actamat.2022.117736

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The defective half-Heusler compound Nb1-xCoSb has been identified to be a promising thermoelectric material via modification of vacancies. Herein, we combined the experimental phase diagram with CALPHAD (CALculation PHAse Diagram) method to determine the vacancy concentration of Nb1-xCoSb in the equilibrium state, which is 0.17 <= x <= 0.22 at 1173 K and 0.17 <= x <= 0.2 at 1323 K and extrapolated to the whole composition and temperature range computationally. The calculated homogeneous region of the half-Heusler phase increases first and then decreases with increasing temperature, reaching a maximum Delta x = 0.042 at similar to 1123 +/- 20 K. The stoichiometric NbCoSb alloy is proved to locate at the binary-phase region of Nb1-xCoSb/Nb3Sb. This work opens a new avenue for understanding, design and preparation of thermoelectric materials. (c) 2022 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页数：9

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[1] A valence balanced rule for discovery of 18-electron half-Heuslers with defects [J].

Anand, Shashwat ;

Xia, Kaiyang ;

Hegde, Vinay I. ;

Aydemir, Umut ;

Kocevski, Vancho ;

Zhu, Tiejun ;

Wolverton, Chris ;

Snyder, G. Jeffrey .

ENERGY & ENVIRONMENTAL SCIENCE, 2018, 11 (06) :1480-1488

[2] Experimental study and thermodynamic re-assessment of the Co-Sb system [J].

Broz, Pavel ;

Zelenka, Frantisek ;

Vrestal, Jan ;

Zemanova, Adela ;

Kroupa, Ales ;

Bursik, Jiri ;

Svoboda, Milan ;

Simonikova, Lucie ;

Pokorny, Tomas .

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2020, 68

[3] SGTE DATA FOR PURE ELEMENTS [J].

DINSDALE, AT .

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 1991, 15 (04) :317-425

[4] Constitution of the systems {V,Nb,Ta}-Sb and physical properties of di-antimonides {V,Nb,Ta}Sb2 [J].

Failamani, F. ;

Broz, P. ;

Maccio, D. ;

Puchegger, S. ;

Mueller, H. ;

Salamakha, L. ;

Michor, H. ;

Grytsiv, A. ;

Saccone, A. ;

Bauer, E. ;

Giester, G. ;

Rogl, P. .

INTERMETALLICS, 2015, 65 :94-110

[5] High-Entropy Alloys in Hexagonal Close-Packed Structure [J].

Gao, M. C. ;

Zhang, B. ;

Guo, S. M. ;

Qiao, J. W. ;

Hawk, J. A. .

METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 2016, 47A (07) :3322-3332

[6] The Co-Sb-Ga System: Isoplethal Section and Thermodynamic Modeling [J].

Gierlotka, Wojciech ;

Chen, Sinn-Wen ;

Chen, Wei-An ;

Chang, Jui-Shen ;

Snyder, G. Jeffrey ;

Tang, Yinglu .

METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 2015, 46A (04) :1488-1499

[7] Analysis of Phase Separation in High Performance PbTePbS Thermoelectric Materials [J].

Girard, Steven N. ;

Schmidt-Rohr, Klaus ;

Chasapis, Thomas C. ;

Hatzikraniotis, Euripides ;

Njegic, B. ;

Levin, E. M. ;

Rawal, A. ;

Paraskevopoulos, Konstantinos M. ;

Kanatzidis, Mercouri G. .

ADVANCED FUNCTIONAL MATERIALS, 2013, 23 (06) :747-757

[8] Improved thermoelectric performance of n-type half-Heusler MCo1-xNixSb (M = Hf, Zr) [J].

He, Ran ;

Zhu, Hangtian ;

Sun, Jingying ;

Mao, Jun ;

Reith, Heiko ;

Chen, Shuo ;

Schierning, Gabi ;

Nielsch, Kornelius ;

Ren, Zhifeng .

MATERIALS TODAY PHYSICS, 2017, 1 :24-30

[9] Applying Quantitative Microstructure Control in Advanced Functional Composites [J].

Heinz, Nicholas A. ;

Ikeda, Teruyuki ;

Pei, Yanzhong ;

Snyder, G. Jeffrey .

ADVANCED FUNCTIONAL MATERIALS, 2014, 24 (15) :2135-2153

[10] Enhanced thermoelectric performance of nominal 19-electron half-Heusler compound NbCoSb with intrinsic Nb and Sb vacancies [J].

Huang, L. ;

Liu, T. ;

Huang, A. ;

Yuan, G. ;

Wang, J. ;

Liao, J. ;

Lei, X. ;

Zhang, Q. ;

Ren, Z. .

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