The Mechanism of Deformation and Failure of In4Se3 Based Thermoelectric Materials
The Mechanism of Deformation and Failure of In4Se3 Based Thermoelectric Materials
复制标题
In4Se3基热电材料的变形和失效机理
DOI：
10.1021/acsaem.9b02103
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发表时间：
2019-12
影响因子：
6.4
通讯作者：
Zhai Pengcheng
中科院分区：
文献类型：
--
作者：
Deng Wenying;Li Guodong;Zhang Xiaolian;Morozov Sergey I.;Goddard William A. III;Zhai Pengcheng
层状In_4Se_3基材料是公认的最先进的n型热电材料，其中温范围在500K到900K之间。尽管具有优异的热电性能，但其较差的机械性能限制了其商业前景。在这项工作中，我们使用量子力学(密度泛函理论)研究了理想和缺Se的In4Se_3在纯剪切和双向剪切载荷下的理想强度和破坏机制。结果表明，理想In_4Se_3沿(100)/滑移系的最低理想剪切强度为1.25 Gpa。In/Se层之间的滑移是其变形和破坏的主要原因。含Se空位后，In4Se2.75的理想强度降至1.00 Gpa，而失效机制与理想In4Se3基本相同。此外，在双向剪切载荷下(如在纳米压痕实验中)，In4Se3的理想强度增加到1.50 Gpa，现在破坏的原因是压缩。尽管如此，在4Se3中表现出较差的机械性能。
The layered In4Se3 based material is recognized as a state-of-the-art n-type thermoelectric material for the middle temperature range of 500 K to 900 K. Despite excellent thermoelectric properties, its inferior mechanical properties restrict its commercial possibilities. In this work, we use Quantum Mechanics (density functional theory) to investigate the ideal strength and failure mechanisms of ideal and Se deficient In4Se3 under pure shear and biaxial shear loads. We found that the lowest ideal shear strength of ideal In4Se3 is 1.25 GPa along the (100)/ slip system. Slippage between the In/Se layer dominates its deformation and failure. With Se vacancies, the ideal strength of In4Se2.75 drops to 1.00 GPa while the failure mechanism remains almost the same as that of ideal In4Se3. Moreover, under biaxial shear loads (as in nano-indentation experiments) the ideal strength of In4Se3 increases to 1.50 GPa, with compression now accounting for the failure. Even so, In4Se3 shows poorer mechanical properti...
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