Determining ideal strength and failure mechanism of thermoelectric CuInTe2 through quantum mechanics
Determining ideal strength and failure mechanism of thermoelectric CuInTe2 through quantum mechanics
复制标题
通过量子力学确定热电 CuInTe2 的理想强度和失效机制
DOI：
10.1039/c8ta03837f
复制
发表时间：
2018-06
影响因子：
11.9
通讯作者：
Snyder G. Jeffrey
中科院分区：
文献类型：
--
作者：
Li Guodong;An Qi;Morozov Sergey I.;Duan Bo;Zhai Pengcheng;Zhang Qingjie;Goddard William A. III;Snyder G. Jeffrey
CuInTe_2 is recognized as a promising thermoelectric material in the moderate temperature range, but its mechanical properties important for engineering applications remain unexplored so far. Herein, we applied quantum mechanics (QM) to investigate such intrinsic mechanical properties such as ideal strength and failure mechanism along with pure shear, uniaxial tension, and biaxial shear deformations. We found that the ideal shear strength of CuInTe_2 is 2.43 GPa along the (221)[11−1] slip system, which is much lower than its ideal tensile strength of 4.88 GPa along [1−10] in tension, suggesting that slipping along (221)[11−1] is the most likely activated failure mode under pressure. Shear induced failure of CuInTe_2 arises from softening and breakage of the covalent In–Te bond. However, tensile failure arises from breakage of the Cu–Te bond. Under biaxial shear load, compression leads to shrinking of the In–Te bond and consequent buckling of the In–Te hexagonal framework. We also found that the ideal strength of CuInTe_2 is relatively low among important thermoelectric materials, indicating that it is necessary to enhance the mechanical properties for commercial applications of CuInTe_2.
登录
查看更多内容
影响因子：
5.4
作者：
P. Prabukanthan;R. Dhanasekaran
通讯作者：
P. Prabukanthan;R. Dhanasekaran
热电氧化物的机械性能：理想强度、变形机制和断裂韧性
影响因子：
9.4
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
通讯作者：
Snyder G. Jeffrey
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
增强 Cd 掺杂 CuInTe2 化合物的热电性能
影响因子：
3.2
作者：
Cheng, N.;Liu, R.;Chen, L.
通讯作者：
Chen, L.
三元化合物CuInTe2：一种有前途的类金刚石结构热电材料
影响因子：
4.9
作者：
Liu, Ruiheng;Xi, Lili;Chen, Lidong
通讯作者：
Chen, Lidong