Mechanical properties in thermoelectric oxides: Ideal strength, deformation mechanism, and fracture toughness
Mechanical properties in thermoelectric oxides: Ideal strength, deformation mechanism, and fracture toughness
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热电氧化物的机械性能：理想强度、变形机制和断裂韧性
DOI：
10.1016/j.actamat.2018.02.063
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发表时间：
2018-05
期刊：
影响因子：
9.4
通讯作者：
Snyder G. Jeffrey
中科院分区：
文献类型：
--
作者：
Li Guodong;Aydemir Umut;Morozov Sergey I.;Miller Samuel A.;An Qi;Goddard William A. III;Zhai Pengcheng;Zhang Qingjie;Snyder G. Jeffrey
The recent dramatic improvements in high-performance thermoelectric (TE) oxides provide new exciting applications in the TE field, but the mechanical properties so important for engineering applications remain largely unexplored. Based on density functional theory (DFT) calculations, we report the ideal strength, deformation mechanism, and fracture toughness of such TE oxides as n-type ZnO and SrTiO3and p-type BiCuSeO and NaCo2O4. The Znsingle bondO and Tisingle bondO bonds forming the 3D Znsingle bondO and Tisingle bondO frameworks dominate the deformation and failure mechanisms of ZnO and SrTiO3, respectively. Due to the higher stiffness of Tisingle bondO octahedra compared with that of Znsingle bondO tetrahedra, SrTiO3exhibits more robust macro-mechanical properties such as elastic modulus and fracture toughness than ZnO. The Bisingle bondSe and Nasingle bondO bonds, which couple the different 2D substructures, are responsible for the relative slip in BiCuSeO and NaCo2O4, respectively. Since the Znsingle bondO and Tisingle bondO bonds are much stronger than the Bisingle bondSe and Nasingle bondO bonds, we find that n-type ZnO and SrTiO3have a higher ideal strength and fracture toughness compared with p-type BiCuSeO and NaCo2O4. This work reveals that for TE module applications of oxides, it is most important to significantly improve the mechanical properties of the p-leg.
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影响因子：
9.8
作者：
de Jong, Maarten;Chen, Wei;Angsten, Thomas;Jain, Anubhav;Notestine, Randy;Gamst, Anthony;Sluiter, Marcel;Ande, Chaitanya Krishna;van der Zwaag, Sybrand;Plata, Jose J.;Toher, Cormac;Curtarolo, Stefano;Ceder, Gerbrand;Persson, Kristin A.;Asta, Mark
通讯作者：
Asta, Mark
影响因子：
8.6
作者：
Guodong Li;U. Aydemir;S. Morozov;Max Wood;Q. An;P. Zhai;Qingjie Zhang;W. Goddard;G. J. Snyder
通讯作者：
Guodong Li;U. Aydemir;S. Morozov;Max Wood;Q. An;P. Zhai;Qingjie Zhang;W. Goddard;G. J. Snyder
DOI：
10.1088/0965-0393/23/5/055010
发表时间：
2015-05
影响因子：
1.8
作者：
P. Řehák;M. Černý;M. Šob
通讯作者：
P. Řehák;M. Černý;M. Šob
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
影响因子：
3.7
作者：
Terasaki, I;Sasago, Y;Uchinokura, K
通讯作者：
Uchinokura, K