Thermodynamic and mechanical properties of crystalline CoSb3: A molecular dynamics simulation study
Thermodynamic and mechanical properties of crystalline CoSb3: A molecular dynamics simulation study
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晶体 CoSb3 的热力学和机械性能：分子动力学模拟研究
DOI：
10.1063/1.3598116
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发表时间：
2011-06
影响因子：
3.2
通讯作者：
Zhang, Qing-jie
中科院分区：
文献类型：
--
作者：
Yang, Xu-qiu;Zhai, Peng-cheng;Liu, Li-sheng;Zhang, Qing-jie
采用分子动力学模拟方法研究了方钴矿CoSb 3单晶在纳米尺度下的热力学和力学性质。几个有趣的热力学预测，包括线性热膨胀系数，比热容，热导率，和弹性常数的温度依赖性，显示出良好的协议与文献中的数据。在恒温条件下分别进行了经典的单轴拉伸和压缩力学试验。CoSb 3单晶在变形过程中表现出非线性弹性响应，承受应力很高，表现出优异的稳定性。在压缩过程中出现一个有趣的现象，即应力-应变曲线发生转变。转变的原因是原子重构，这是观察和解释的基础上原子间的相互作用。在拉伸和压缩两种情况下的破坏模式都是相同的。
Molecular dynamics simulations have been performed to study the fundamental thermodynamic and mechanical properties of single-crystalline skutterudite CoSb3 in the nanometric scale. The several interesting thermodynamic predictions, including linear thermal expansion coefficient, specific heat capacity, thermal conductivity, and temperature dependence of elastic constants, show excellent agreement with data available in the literature. The classic mechanical tests of uniaxial tension and compression are performed respectively at constant temperatures. The CoSb3 single-crystal exhibits nonlinear elastic response during the deformation process and the sustainable stress is very high, demonstrating its outstanding stability. An interesting phenomenon occurs at compression that the stress-strain curve undergoes a transition. The cause of the transition is an atomic reconstruction, which is observed and interpreted on the basis of interatomic interactions. Both of the failure patterns under tension and compres...
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影响因子：
1.6
作者：
J. Salvador;Jiong Yang;Xun Shi;Hsiu‐Wen Wang;A. Wereszczak;H. Kong;C. Uher
通讯作者：
J. Salvador;Jiong Yang;Xun Shi;Hsiu‐Wen Wang;A. Wereszczak;H. Kong;C. Uher
DOI：
10.1007/978-3-319-50257-1
发表时间：
2020
期刊：
--
影响因子：
--
作者：
通讯作者：
--
影响因子：
2.1
作者：
Xu-qiu Yang;A. Zhou;Lisheng Liu;Qingjie Zhang;P. Zhai
通讯作者：
Xu-qiu Yang;A. Zhou;Lisheng Liu;Qingjie Zhang;P. Zhai
影响因子：
3.7
作者：
H. Anno;K. Matsubara;T. Caillat;J. Fleurial
通讯作者：
H. Anno;K. Matsubara;T. Caillat;J. Fleurial
影响因子：
3.2
作者：
Mi, J. L.;Zhu, T. J.;Ma, J.
通讯作者：
Ma, J.