The intimate relationship between structural relaxation and the energy landscape of monatomic liquid metals

Abstract The characteristic property of a liquid, discriminating it from a solid, is its fluidity, which can be expressed by a velocity field. The reaction of the velocity field on forces is enshrined in the transport parameter viscosity. In contrast, a solid reacts to forces elastically through a d...

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Autores principales:	Franz Demmel, Louis Hennet, Noel Jakse
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/3eab6bc1c61b408fb637765a3a21657f
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spelling	oai:doaj.org-article:3eab6bc1c61b408fb637765a3a21657f2021-12-02T17:51:05ZThe intimate relationship between structural relaxation and the energy landscape of monatomic liquid metals10.1038/s41598-021-91062-02045-2322https://doaj.org/article/3eab6bc1c61b408fb637765a3a21657f2021-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-91062-0https://doaj.org/toc/2045-2322Abstract The characteristic property of a liquid, discriminating it from a solid, is its fluidity, which can be expressed by a velocity field. The reaction of the velocity field on forces is enshrined in the transport parameter viscosity. In contrast, a solid reacts to forces elastically through a displacement field, the particles are trapped in their potential minimum. The flow in a liquid needs enough thermal energy to overcome the changing potential barriers, which is supported through a continuous rearrangement of surrounding particles. Cooling a liquid will decrease the fluidity of a particle and the mobility of the neighbouring particles, resulting in an increase of the viscosity until the system comes to an arrest. This process with a concomitant slowing down of collective particle rearrangements might already start deep inside the liquid state. The idea of the potential energy landscape provides an attractive picture for these dramatic changes. However, despite the appealing idea there is a scarcity of quantitative assessments, in particular, when it comes to experimental studies. Here we present results on a monatomic liquid metal through a combination of ab initio molecular dynamics, neutron spectroscopy and inelastic x-ray scattering. We investigated the collective dynamics of liquid aluminium to reveal the changes in dynamics when the high temperature liquid is cooled towards solidification. The results demonstrate the main signatures of the energy landscape picture, a reduction in the internal atomic structural energy, a transition to a stretched relaxation process and a deviation from the high-temperature Arrhenius behavior of the relaxation time. All changes occur in the same temperature range at about $$1.4 \cdot T_{melting}$$ 1.4 · T melting , which can be regarded as the temperature when the liquid aluminium enters the landscape influenced phase and enters a more viscous liquid state towards solidification. The similarity in dynamics with other monatomic liquid metals suggests a universal dynamic crossover above the melting point.Franz DemmelLouis HennetNoel JakseNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Franz Demmel Louis Hennet Noel Jakse The intimate relationship between structural relaxation and the energy landscape of monatomic liquid metals
description	Abstract The characteristic property of a liquid, discriminating it from a solid, is its fluidity, which can be expressed by a velocity field. The reaction of the velocity field on forces is enshrined in the transport parameter viscosity. In contrast, a solid reacts to forces elastically through a displacement field, the particles are trapped in their potential minimum. The flow in a liquid needs enough thermal energy to overcome the changing potential barriers, which is supported through a continuous rearrangement of surrounding particles. Cooling a liquid will decrease the fluidity of a particle and the mobility of the neighbouring particles, resulting in an increase of the viscosity until the system comes to an arrest. This process with a concomitant slowing down of collective particle rearrangements might already start deep inside the liquid state. The idea of the potential energy landscape provides an attractive picture for these dramatic changes. However, despite the appealing idea there is a scarcity of quantitative assessments, in particular, when it comes to experimental studies. Here we present results on a monatomic liquid metal through a combination of ab initio molecular dynamics, neutron spectroscopy and inelastic x-ray scattering. We investigated the collective dynamics of liquid aluminium to reveal the changes in dynamics when the high temperature liquid is cooled towards solidification. The results demonstrate the main signatures of the energy landscape picture, a reduction in the internal atomic structural energy, a transition to a stretched relaxation process and a deviation from the high-temperature Arrhenius behavior of the relaxation time. All changes occur in the same temperature range at about $$1.4 \cdot T_{melting}$$ 1.4 · T melting , which can be regarded as the temperature when the liquid aluminium enters the landscape influenced phase and enters a more viscous liquid state towards solidification. The similarity in dynamics with other monatomic liquid metals suggests a universal dynamic crossover above the melting point.
format	article
author	Franz Demmel Louis Hennet Noel Jakse
author_facet	Franz Demmel Louis Hennet Noel Jakse
author_sort	Franz Demmel
title	The intimate relationship between structural relaxation and the energy landscape of monatomic liquid metals
title_short	The intimate relationship between structural relaxation and the energy landscape of monatomic liquid metals
title_full	The intimate relationship between structural relaxation and the energy landscape of monatomic liquid metals
title_fullStr	The intimate relationship between structural relaxation and the energy landscape of monatomic liquid metals
title_full_unstemmed	The intimate relationship between structural relaxation and the energy landscape of monatomic liquid metals
title_sort	intimate relationship between structural relaxation and the energy landscape of monatomic liquid metals
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/3eab6bc1c61b408fb637765a3a21657f
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The intimate relationship between structural relaxation and the energy landscape of monatomic liquid metals

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