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Equilibrium and Non-Equilibrium Lattice Dynamics of Anharmonic Systems
In this review, motivated by the recent interest in high-temperature materials, we review our recent progress in theories of lattice dynamics in and out of equilibrium. To investigate thermodynamic properties of anharmonic crystals, the self-consistent phonon theory was developed, mainly in the 1960...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9689135/ https://www.ncbi.nlm.nih.gov/pubmed/36359675 http://dx.doi.org/10.3390/e24111585 |
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author | Esfarjani, Keivan Liang, Yuan |
author_facet | Esfarjani, Keivan Liang, Yuan |
author_sort | Esfarjani, Keivan |
collection | PubMed |
description | In this review, motivated by the recent interest in high-temperature materials, we review our recent progress in theories of lattice dynamics in and out of equilibrium. To investigate thermodynamic properties of anharmonic crystals, the self-consistent phonon theory was developed, mainly in the 1960s, for rare gas atoms and quantum crystals. We have extended this theory to investigate the properties of the equilibrium state of a crystal, including its unit cell shape and size, atomic positions and lattice dynamical properties. Using the equation-of-motion method combined with the fluctuation–dissipation theorem and the Donsker–Furutsu–Novikov (DFN) theorem, this approach was also extended to investigate the non-equilibrium case where there is heat flow across a junction or an interface. The formalism is a classical one and therefore valid at high temperatures. |
format | Online Article Text |
id | pubmed-9689135 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-96891352022-11-25 Equilibrium and Non-Equilibrium Lattice Dynamics of Anharmonic Systems Esfarjani, Keivan Liang, Yuan Entropy (Basel) Review In this review, motivated by the recent interest in high-temperature materials, we review our recent progress in theories of lattice dynamics in and out of equilibrium. To investigate thermodynamic properties of anharmonic crystals, the self-consistent phonon theory was developed, mainly in the 1960s, for rare gas atoms and quantum crystals. We have extended this theory to investigate the properties of the equilibrium state of a crystal, including its unit cell shape and size, atomic positions and lattice dynamical properties. Using the equation-of-motion method combined with the fluctuation–dissipation theorem and the Donsker–Furutsu–Novikov (DFN) theorem, this approach was also extended to investigate the non-equilibrium case where there is heat flow across a junction or an interface. The formalism is a classical one and therefore valid at high temperatures. MDPI 2022-11-01 /pmc/articles/PMC9689135/ /pubmed/36359675 http://dx.doi.org/10.3390/e24111585 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Review Esfarjani, Keivan Liang, Yuan Equilibrium and Non-Equilibrium Lattice Dynamics of Anharmonic Systems |
title | Equilibrium and Non-Equilibrium Lattice Dynamics of Anharmonic Systems |
title_full | Equilibrium and Non-Equilibrium Lattice Dynamics of Anharmonic Systems |
title_fullStr | Equilibrium and Non-Equilibrium Lattice Dynamics of Anharmonic Systems |
title_full_unstemmed | Equilibrium and Non-Equilibrium Lattice Dynamics of Anharmonic Systems |
title_short | Equilibrium and Non-Equilibrium Lattice Dynamics of Anharmonic Systems |
title_sort | equilibrium and non-equilibrium lattice dynamics of anharmonic systems |
topic | Review |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9689135/ https://www.ncbi.nlm.nih.gov/pubmed/36359675 http://dx.doi.org/10.3390/e24111585 |
work_keys_str_mv | AT esfarjanikeivan equilibriumandnonequilibriumlatticedynamicsofanharmonicsystems AT liangyuan equilibriumandnonequilibriumlatticedynamicsofanharmonicsystems |