Effective potentials for simulations of the thermal conductivity of type-I semiconductor clathrate systems
Effective potentials for simulations of the thermal conductivity of type-I semiconductor clathrate systems
复制标题
I 型半导体包合物系统热导率模拟的有效潜力
DOI：
10.1103/physrevb.89.214306
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发表时间：
2014
影响因子：
3.7
通讯作者：
H.-R. Trebin
中科院分区：
文献类型：
--
作者：
D. Schopf;H. Euchner;H.-R. Trebin
金属间化合物笼形化合物是一种很有前途的热电材料。对于它们的晶格热导率的理论研究，已经开发了硅和锗基结构的有效势。为了稳定四配位笼形框架，角依赖势是必要的。由这些势函数得到的声子性质与从头计算和实验数据符合得很好。使用Green-Kubo方法的分子动力学模拟被用来计算热导率。已经研究了具有不同复杂程度的I型笼形结构。笼内客体原子的振动模式的影响被确定为低热导率的来源之一。然而，主体骨架中的空位也降低了笼形物体系的晶格热导率。结果进行了比较，实验数据可用。
Intermetallic clathrates are promising candidates for thermoelectric applications. For theoretical investigations of their lattice thermal conductivity, effective potentials for silicon- and germanium-based structures have been developed. To stabilize the fourfold coordinated cage framework, angular dependent potentials are necessary. The phononic properties obtained from these potentials are in good agreement withab initiocalculated and experimental data. Molecular dynamics simulations using the Green-Kubo method are used to calculate the thermal conductivity. Type-I clathrate structures with different degrees of complexity have been studied. The influence of the rattling modes of the guest atoms inside the cages is identified as one source of the low thermal conductivity. However, the vacancies in the host framework also reduce the lattice thermal conductivity of clathrate systems. The results are compared to experimental data where available.
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影响因子：
64.8
作者：
Biswas, Kanishka;He, Jiaqing;Kanatzidis, Mercouri G.
通讯作者：
Kanatzidis, Mercouri G.
影响因子：
1.4
作者：
Carrillo-Cabrera, W;Budnyk, S;Grin, Y
通讯作者：
Grin, Y
影响因子：
3.7
作者：
Togo, Atsushi;Oba, Fumiyasu;Tanaka, Isao
通讯作者：
Tanaka, Isao
影响因子：
3.7
作者：
Schopf, Daniel;Brommer, Peter;Trebin, Hans-Rainer
通讯作者：
Trebin, Hans-Rainer