Empirical interatomic potentials optimized for phonon properties

Molecular dynamics: Optimized potentials for studying phonons A framework has been developed that can optimize the potentials needed to more accurately study phonons using molecular dynamics. Molecular dynamics simulations are an indispensable tool for studying how atoms interact. Despite their wide...

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Autores principales:	Andrew Rohskopf, Hamid R. Seyf, Kiarash Gordiz, Terumasa Tadano, Asegun Henry
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/f1ecd71ab91c437da1b1c4f3c6fe5267
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spelling	oai:doaj.org-article:f1ecd71ab91c437da1b1c4f3c6fe52672021-12-02T12:30:32ZEmpirical interatomic potentials optimized for phonon properties10.1038/s41524-017-0026-y2057-3960https://doaj.org/article/f1ecd71ab91c437da1b1c4f3c6fe52672017-07-01T00:00:00Zhttps://doi.org/10.1038/s41524-017-0026-yhttps://doaj.org/toc/2057-3960Molecular dynamics: Optimized potentials for studying phonons A framework has been developed that can optimize the potentials needed to more accurately study phonons using molecular dynamics. Molecular dynamics simulations are an indispensable tool for studying how atoms interact. Despite their widespread use, however, it is often difficult to determine the potentials needed to accurately describe the various interactions involved for phonons, which are the excitations that underpin physical properties such as thermal conductivity. An international team of researchers led by professor Asegun Henry from the Georgia Institute of Technology presents an approach, based on a genetic algorithm, that can optimise the empirical interatomic potentials for phonons from first principles inputs, that can be used in classical molecular dynamics simulations. And although they demonstrate this method with semiconducting silicon and germanium, it should be extendable to alloys and disordered systems.Andrew RohskopfHamid R. SeyfKiarash GordizTerumasa TadanoAsegun HenryNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 3, Iss 1, Pp 1-7 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Andrew Rohskopf Hamid R. Seyf Kiarash Gordiz Terumasa Tadano Asegun Henry Empirical interatomic potentials optimized for phonon properties
description	Molecular dynamics: Optimized potentials for studying phonons A framework has been developed that can optimize the potentials needed to more accurately study phonons using molecular dynamics. Molecular dynamics simulations are an indispensable tool for studying how atoms interact. Despite their widespread use, however, it is often difficult to determine the potentials needed to accurately describe the various interactions involved for phonons, which are the excitations that underpin physical properties such as thermal conductivity. An international team of researchers led by professor Asegun Henry from the Georgia Institute of Technology presents an approach, based on a genetic algorithm, that can optimise the empirical interatomic potentials for phonons from first principles inputs, that can be used in classical molecular dynamics simulations. And although they demonstrate this method with semiconducting silicon and germanium, it should be extendable to alloys and disordered systems.
format	article
author	Andrew Rohskopf Hamid R. Seyf Kiarash Gordiz Terumasa Tadano Asegun Henry
author_facet	Andrew Rohskopf Hamid R. Seyf Kiarash Gordiz Terumasa Tadano Asegun Henry
author_sort	Andrew Rohskopf
title	Empirical interatomic potentials optimized for phonon properties
title_short	Empirical interatomic potentials optimized for phonon properties
title_full	Empirical interatomic potentials optimized for phonon properties
title_fullStr	Empirical interatomic potentials optimized for phonon properties
title_full_unstemmed	Empirical interatomic potentials optimized for phonon properties
title_sort	empirical interatomic potentials optimized for phonon properties
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/f1ecd71ab91c437da1b1c4f3c6fe5267
work_keys_str_mv	AT andrewrohskopf empiricalinteratomicpotentialsoptimizedforphononproperties AT hamidrseyf empiricalinteratomicpotentialsoptimizedforphononproperties AT kiarashgordiz empiricalinteratomicpotentialsoptimizedforphononproperties AT terumasatadano empiricalinteratomicpotentialsoptimizedforphononproperties AT asegunhenry empiricalinteratomicpotentialsoptimizedforphononproperties
_version_	1718394371908304896

Empirical interatomic potentials optimized for phonon properties

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