自己的文章,Phonon transport in antisite-substituted hexagonal boron nitride nanosheets: A molecular dynamics study,信息资源记录。

基本信息

项目	内容
中文标题	反位替代六方氮化硼内的声子输运：分子动力学研究
作者	Zhou, Man；Liang, Ting；Wu, Bingyang；Liu, Jiaju；Zhang, Ping
期刊	JOURNAL OF APPLIED PHYSICS
卷	128
期	23
文献号	234304
DOI	10.1063/5.0025402
出版年	DEC 21 2020

摘要

这项研究使用非平衡分子动力学模拟来研究反位替代缺陷对热导率的影响。计算得出的六方氮化硼纳米带（hBNNSs）的声子色散曲线和预测的热导率与实验结果吻合良好，表示extep势的可靠性。显然，相邻替代（NS）和随机替代（RS）大大降低了hBNNS的热导率，其中RS的影响更大。声子参与率和弛豫时间的计算表明，当缺陷浓度低时，局部化是热导率降低的主要原因。当缺陷浓度较高时，所有声子模式下的声子缺陷散射是导率降低的主要原因。 RS对具有较长平均自由程的声子模式有较大的影响， NS对具有所有平均自由程的声子模式均有较大的影响。

This study uses non-equilibrium molecular dynamics simulations to investigate the impact of antisite substitution on thermal conductivity. The phonon-dispersion curve and predicted thermal conductivity of pristine hexagonal boron nitride nanosheets (hBNNSs) show good agreement with the experiment results, indicating the reliability of the extep potential. It is clear that both neighboring substitution (NS) and random substitution (RS) drastically reduce the thermal conductivity of hBNNSs, of which RS has a larger effect. Calculations for the participation ratio and relaxation time show that the localization is the primary cause for the reduction in thermal conductivity when the defect concentration is low. When the defect concentration is higher, the primary cause is phonon-defect scattering in all phonon modes. RS has a larger effect on the phonon modes with long mean free paths, while NS has a larger effect on phonon modes with various lengths of mean free paths.

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个人文章记录：Phonon transport in antisite-substituted hexagonal boron nitride nanosheets: A molecular dynamics study

个人文章记录：Phonon transport in antisite-substituted hexagonal boron nitride nanosheets: A molecular dynamics study

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