Resonant interaction between phonons and PbTe/PbSe (001) misfit dislocation networks

Li, Yang; Zheng, Zexi; Díaz, Adrián; Chen, Youping

doi:10.1016/j.actamat.2022.118143

Cited by 4 publications

(2 citation statements)

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“…The method (a) is applicable for low-temperature simulations of the propagation of ultrashort phonon pulses or scattering on interfaces or dislocations, in which the critically regions can be discretized with atomic resolution, while the perfect single crystalline region can be modelled with finite elements [49]. The transport of short-wavelength phonons within each finite element is thus ballistic.…”

Section: Finite-element Implementationmentioning

confidence: 99%

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Unifying temperature definition in atomistic and field representations of conservation laws

Chen

2024

Proc. R. Soc. A.

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In this work, a field representation of the conservation law of linear momentum is derived from the atomistic, using the theory of distributions as the mathematical tool, and expressed in terms of temperature field by defining temperature as a derived quantity as that in molecular kinetic theory and atomistic simulations. The formulation leads to a unified atomistic and continuum description of temperature and a new linear momentum equation that, supplemented by an interatomic potential, completely governs thermal and mechanical processes across scales from the atomic to the continuum. The conservation equation can be used to solve atomistic trajectories for systems at finite temperatures, as well as the evolution of field quantities in space and time, with atomic or multiscale resolution. Four sets of numerical examples are presented to demonstrate the efficacy of the formulation in capturing the effect of temperature and thermal fluctuations, including phonon density of states, thermally activated dislocation motion, dislocation formation during epitaxial processes, and attenuation of longitudinal acoustic waves as a result of their interaction with thermal phonons.

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Section: Finite-element Implementationmentioning

confidence: 99%

“…This agreement demonstrates that, with significantly reduced d.f.s, CAC can reproduce the kinetic processes of the formation of dislocations in PbSe/PbTe(111) and PbTe/PbSe(001) heteroepitaxial systems obtained by MD. See [58] for more simulation results of the PbTe/PbSe epitaxy.…”

Section: Numerical Examplesmentioning

confidence: 99%

Unifying temperature definition in atomistic and field representations of conservation laws

Chen

2024

Proc. R. Soc. A.

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Grain boundaries induce significant decrease in lattice thermal conductivity of CdTe

Huang

Luo²,

Shen³

et al. 2023

Energy and AI

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Dynamic interaction between phonons and edge dislocations in LiF

Li,

Zheng,

Chen

et al. 2023

Journal of Applied Physics

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The dynamic interaction between phonons and dislocations in LiF has been studied using molecular dynamics simulations. The simulations have captured the strong dynamic interactions between low-frequency slow transverse acoustic phonons and dislocations that were observed in experiments. Simulation results reveal that the strong dynamic interaction is attributed to resonant interactions between dislocations and slow transverse acoustic phonons. Each dislocation segment is found to possess a set of resonant modes characterized by large-amplitude out-of-phase vibrations of atoms on both sides of the dislocation slip plane. The resonant frequencies associated with these modes exhibit a nearly linear distribution with respect to the mode order. Contrary to previous beliefs, the resonant frequencies of dislocations exhibit only a weak correlation with the dislocation length. Additionally, each dislocation exhibits a dominant resonant mode that corresponds to the strongest vibration mode in response to phonons. This dominant resonant mode is not always the first resonant mode with the lowest frequency. Its specific order depends on the dislocation length. Simulation results have also demonstrated that the resonant modes of dislocations can be influenced by the interactions from neighboring dislocations.

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Resonant interaction between phonons and PbTe/PbSe (001) misfit dislocation networks

Cited by 4 publications

References 64 publications

Unifying temperature definition in atomistic and field representations of conservation laws

Unifying temperature definition in atomistic and field representations of conservation laws

Grain boundaries induce significant decrease in lattice thermal conductivity of CdTe

Dynamic interaction between phonons and edge dislocations in LiF

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