Molecular dynamics simulations of lattice thermal conductivity and spectral phonon mean free path of PbTe: Bulk and nanostructures

Interaction Energy between Graphene and a Silicon Substrate Using Pairwise Summation of the Lennard-Jones Potential

“…The Lennard-Jones (6,12) potential is frequently used to express the interaction energy between a graphene sheet and substrate [10][11][12], which originates from the fluctuation of an electromagnetic field in a vacuum. The greatest advantage of the Lennard-Jones potential over other interatomic potentials may be the simplicity of the expression, and this strong point is helpful to reduce the computation time.…”

Comparison and Evaluation of Spectral Energy Methods for Predicting Phonon Properties

“…The phonon lifetimes and thermal conductivity for PbTe [41] and Half Heusler alloys [42] have also been predicted using Φ ′ . De Koker predicted the phonon lifetimes and thermal conductivity for MgO using an expression similar to Φ ′ (but different than Φ) [43].…”

“…Thus, we do not recommend Φ ′ for predicting phonon lifetimes or thermal conductivity. Any agreement in thermal conductivity predictions between atomistic studies [39] and experiment [41,43] should be regarded as coincidental, and the phonon lifetime reductions predicted for systems with additional scattering methods [39,42] should only be interpreted qualitatively. The use of Φ ′ in future work is discouraged and we recommend the use of Φ.…”

Phonon Self-Energy and Origin of Anomalous Neutron Scattering Spectra in SnTe and PbTe Thermoelectrics

“…The rock-salt semiconductor compounds PbTe and SnTe are currently among the most efficient thermoelectric materials, in part because of their very low phonon thermal conductivity [1][2][3][4][5][6][7]. Several factors have been invoked in explaining this low κ lat , including soft bonds, heavy masses, as well as proximity to a ferroelectric lattice instability, which causes strong anharmonicity [8][9][10][11][12][13][14].…”