Molecular dynamics study of the influence of Sb-vacancy defects on the lattice thermal conductivity of crystalline CoSb3
Molecular dynamics study of the influence of Sb-vacancy defects on the lattice thermal conductivity of crystalline CoSb3
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Sb空位缺陷对CoSb3晶格热导率影响的分子动力学研究
DOI：
10.1016/j.commatsci.2016.08.020
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发表时间：
2016-11
影响因子：
3.3
通讯作者：
Zhai, Pengcheng
中科院分区：
文献类型：
--
作者：
Liu, Zi;Yang, Xuqiu;Chen, Gang;Zhai, Pengcheng
研究了Sb空位对CoSb 3单晶体晶格热导率的影响。采用非平衡态分子动力学模拟研究了空位分数、空位分布和模拟温度对kL的影响。结果表明，由于Sb空位缺陷干扰了Sb环的成键行为，增加了声子的散射，kL显著降低，随着空位分数的增加，kL呈现明显的非线性降低，这与广泛认可的Debye模型的趋势一致.此外，空位分布的均匀性进行了讨论。结果还表明，当空位分布更加不均匀时，热导率会降低。空位模型和无空位模型的kLas随温度的变化趋势相同，这与实验和第一性原理模拟的结果一致。在整个温度范围内300-800 K。这些模拟结果证明了Sb空位和某些空位缺陷形式的引入可以有效地降低L。希望这些发现能够为未来高性能方钴矿的制备提供指导。
This work investigates the effects of Sb vacancies on the lattice thermal conductivity (kL) of single-crystal bulk CoSb3. Non-equilibrium molecular dynamics simulations are conducted to study the impacts of the vacancy fraction, vacancy distribution and simulation temperature onkL. The results indicate thatkLis significantly reduced by Sb vacancies because the vacancy defects disturb the bonding behaviors of antimony rings and increase the scattering of phonons.kLshows a clear non-linear reduction with increasing vacancy fraction, which agrees with the trend of the widely recognized Debye model. Furthermore, the uniformity of the vacancy distribution is discussed. The results also show that the thermal conductivity decreases when the vacancies are distributed more unevenly.kLas a function of temperature shows the same decreasing trend for both the vacancy model and vacancy-free model, which is consistent with the results from experiments and first-principle simulations over the entire temperature range of 300–800 K. These simulations prove that the introduction of Sb vacancies and certain vacancy defect forms could decreasekLeffectively. It is hoped that these findings are able to shed light on the fabrication of high-performance skutterudites in the future.
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方钴矿CoSb3结构和力学性能的分子动力学研究：表面效应
影响因子：
2.1
作者：
Yang, Xuqiu;Liu, Lisheng;Zhang, Qingjie;Zhai, Pengcheng
通讯作者：
Zhai, Pengcheng
影响因子：
19
作者：
M. Toprak;C. Stiewe;D. Platzek;S. Williams;L. Bertini;E. Müller;C. Gatti;Yu Zhang;Michael Rowe;M Muhammed
通讯作者：
M. Toprak;C. Stiewe;D. Platzek;S. Williams;L. Bertini;E. Müller;C. Gatti;Yu Zhang;Michael Rowe;M Muhammed
DOI：
--
发表时间：
2013-08
期刊：
--
影响因子：
--
作者：
L. Munday;P. Chung
通讯作者：
L. Munday;P. Chung
影响因子：
3.2
作者：
M. Zebarjadi;Jian Yang;K. Lukas;B. Kozinsky;Bo Yu;M. Dresselhaus;C. Opeil;Z. Ren;Gang Chen
通讯作者：
M. Zebarjadi;Jian Yang;K. Lukas;B. Kozinsky;Bo Yu;M. Dresselhaus;C. Opeil;Z. Ren;Gang Chen
晶体 CoSb3 的热力学和机械性能：分子动力学模拟研究
影响因子：
3.2
作者：
Yang, Xu-qiu;Zhai, Peng-cheng;Liu, Li-sheng;Zhang, Qing-jie
通讯作者：
Zhang, Qing-jie