Dislocation formation in the heteroepitaxial growth of PbSe/PbTe systems

Li, Yang; Gu, Boyang; Diaz, Adrian; Phillpot, Simon R.; McDowell, David L.; Chen, Youping

doi:10.1016/j.actamat.2023.119308

Cited by 3 publications

(1 citation statement)

References 66 publications

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“…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 [59] for more simulation results of the PbTe/PbSe epitaxy.…”

Section: (C) Heteroepitaxial Growth Of Pbte On Pbse (111)mentioning

confidence: 99%

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: (C) Heteroepitaxial Growth Of Pbte On Pbse (111)mentioning

confidence: 99%

Unifying temperature definition in atomistic and field representations of conservation laws

Chen

2024

Proc. R. Soc. A.

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Effects of misfit dislocations and dislocation mobility on thermal boundary resistance of PbTe/PbSe interfaces

Taormina,

Li,

Phillpot

et al. 2024

Computational Materials Science

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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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Dislocation formation in the heteroepitaxial growth of PbSe/PbTe systems

Cited by 3 publications

References 66 publications

Unifying temperature definition in atomistic and field representations of conservation laws

Unifying temperature definition in atomistic and field representations of conservation laws

Effects of misfit dislocations and dislocation mobility on thermal boundary resistance of PbTe/PbSe interfaces

Dynamic interaction between phonons and edge dislocations in LiF

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