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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...

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Autores principales: Esfarjani, Keivan, Liang, Yuan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
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.
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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
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