Comparison and Evaluation of Spectral Energy Methods for Predicting Phonon Properties
Comparison and Evaluation of Spectral Energy Methods for Predicting Phonon Properties
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DOI：
10.1166/jctn.2014.3345
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发表时间：
2014-01-01
影响因子：
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通讯作者：
McGaughey, A. J. H.
中科院分区：
文献类型：
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作者：
Larkin, J. M.;Turney, J. E.;McGaughey, A. J. H.
介绍了两种利用声子谱能量密度预测声子频率和寿命的频域方法。这两种方法都从分子动力学模拟和晶格动力学计算中获得输入，但在声子谱能量密度的形式上有所不同。一个声子谱能量密度表达式（记为43）可以从晶格动力学理论中正式推导出来。已经验证了时域中的类似方法[Turney et al. Phys. Rev. B 79，224305（2009）]。已经提出了另一种声子谱能量密度表达式（称为Phi）[托马斯等人，物理修订版B 81，081411（R）（2010）]，但未经确认。的表达式φ和φ，然后应用到预测的声子性质和热导率的三个系统：Lennard-Jones氩，Stillinger-Weber硅，和碳纳米管建模使用的反应经验键序势。（V不捕获由下式预测的总声子谱能量密度：
Two frequency-domain methods for predicting phonon frequencies and lifetimes using the phonon spectral energy density are described. Both methods draw input from molecular dynamics simulations and lattice dynamics calculations, but differ in the form of the phonon spectral energy density. One phonon spectral energy density expression (referred to as 43) can be formally derived from lattice dynamics theory. A similar approach in the time domain has been validated [Turney et al. Phys. Rev. B 79, 224305 (2009)]. The other phonon spectral energy denSity expression (referred to as Phi) has been proposed [Thomas et al., Phys. Rev. B 81, 081411(R) (2010)] but not validated. The expressions for Phi and Phi are presented and then applied to predict the phonon properties and thermal conductivities of three systems: Lennard-Jones argon, Stillinger-Weber silicon, and a carbon nanotube modeled using the Reactive Empirical Bond Order potential. (V does not capture the total phonon spectral energy density predicted by