Electronically Driven 1D Cooperative Diffusion in a Simple Cubic Crystal

Atomic diffusion is a spontaneous process and significantly influences properties of materials, such as fracture toughness, creep-fatigue properties, thermal conductivity, thermoelectric properties, etc. Here, using extensive molecular dynamics simulations based on both ab initio and machine-learnin...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Yong Wang, Junjie Wang, Andreas Hermann, Cong Liu, Hao Gao, Erio Tosatti, Hui-Tian Wang, Dingyu Xing, Jian Sun
Formato:	article
Lenguaje:	EN
Publicado:	American Physical Society 2021
Materias:	Physics QC1-999
Acceso en línea:	https://doaj.org/article/ab246d48c8fa4331abeb67726f64b2e4
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:ab246d48c8fa4331abeb67726f64b2e4
record_format	dspace
spelling	oai:doaj.org-article:ab246d48c8fa4331abeb67726f64b2e42021-12-02T14:26:22ZElectronically Driven 1D Cooperative Diffusion in a Simple Cubic Crystal10.1103/PhysRevX.11.0110062160-3308https://doaj.org/article/ab246d48c8fa4331abeb67726f64b2e42021-01-01T00:00:00Zhttp://doi.org/10.1103/PhysRevX.11.011006http://doi.org/10.1103/PhysRevX.11.011006https://doaj.org/toc/2160-3308Atomic diffusion is a spontaneous process and significantly influences properties of materials, such as fracture toughness, creep-fatigue properties, thermal conductivity, thermoelectric properties, etc. Here, using extensive molecular dynamics simulations based on both ab initio and machine-learning potentials, we demonstrate that an atomic one dimensional cooperative diffusion exists in the simple cubic high-pressure finite-temperature phase of calcium in the premelting regime, where some atoms diffuse cooperatively as chains or even rings, while others remain in the solid state. This intermediate regime is triggered by anharmonicity of the system at high temperature and is stabilized by the competition between the internal energy minimization and the entropy maximization, and has close connections with the unique electronic structures of simple cubic Ca as an electride with a pseudogap. This cooperative diffusion regime explains the abnormal enhancement of the melting line of Ca under high pressure and suggests that the cooperative chain melting is a much more common high-temperature feature among metals under extreme conditions than hitherto thought. The microscopic electronic investigations of these systems combining ab initio and machine-learning data point out the direction for further understanding of other metallic systems such as the glass transition, liquid metals, etc.Yong WangJunjie WangAndreas HermannCong LiuHao GaoErio TosattiHui-Tian WangDingyu XingJian SunAmerican Physical SocietyarticlePhysicsQC1-999ENPhysical Review X, Vol 11, Iss 1, p 011006 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Physics QC1-999
spellingShingle	Physics QC1-999 Yong Wang Junjie Wang Andreas Hermann Cong Liu Hao Gao Erio Tosatti Hui-Tian Wang Dingyu Xing Jian Sun Electronically Driven 1D Cooperative Diffusion in a Simple Cubic Crystal
description	Atomic diffusion is a spontaneous process and significantly influences properties of materials, such as fracture toughness, creep-fatigue properties, thermal conductivity, thermoelectric properties, etc. Here, using extensive molecular dynamics simulations based on both ab initio and machine-learning potentials, we demonstrate that an atomic one dimensional cooperative diffusion exists in the simple cubic high-pressure finite-temperature phase of calcium in the premelting regime, where some atoms diffuse cooperatively as chains or even rings, while others remain in the solid state. This intermediate regime is triggered by anharmonicity of the system at high temperature and is stabilized by the competition between the internal energy minimization and the entropy maximization, and has close connections with the unique electronic structures of simple cubic Ca as an electride with a pseudogap. This cooperative diffusion regime explains the abnormal enhancement of the melting line of Ca under high pressure and suggests that the cooperative chain melting is a much more common high-temperature feature among metals under extreme conditions than hitherto thought. The microscopic electronic investigations of these systems combining ab initio and machine-learning data point out the direction for further understanding of other metallic systems such as the glass transition, liquid metals, etc.
format	article
author	Yong Wang Junjie Wang Andreas Hermann Cong Liu Hao Gao Erio Tosatti Hui-Tian Wang Dingyu Xing Jian Sun
author_facet	Yong Wang Junjie Wang Andreas Hermann Cong Liu Hao Gao Erio Tosatti Hui-Tian Wang Dingyu Xing Jian Sun
author_sort	Yong Wang
title	Electronically Driven 1D Cooperative Diffusion in a Simple Cubic Crystal
title_short	Electronically Driven 1D Cooperative Diffusion in a Simple Cubic Crystal
title_full	Electronically Driven 1D Cooperative Diffusion in a Simple Cubic Crystal
title_fullStr	Electronically Driven 1D Cooperative Diffusion in a Simple Cubic Crystal
title_full_unstemmed	Electronically Driven 1D Cooperative Diffusion in a Simple Cubic Crystal
title_sort	electronically driven 1d cooperative diffusion in a simple cubic crystal
publisher	American Physical Society
publishDate	2021
url	https://doaj.org/article/ab246d48c8fa4331abeb67726f64b2e4
work_keys_str_mv	AT yongwang electronicallydriven1dcooperativediffusioninasimplecubiccrystal AT junjiewang electronicallydriven1dcooperativediffusioninasimplecubiccrystal AT andreashermann electronicallydriven1dcooperativediffusioninasimplecubiccrystal AT congliu electronicallydriven1dcooperativediffusioninasimplecubiccrystal AT haogao electronicallydriven1dcooperativediffusioninasimplecubiccrystal AT eriotosatti electronicallydriven1dcooperativediffusioninasimplecubiccrystal AT huitianwang electronicallydriven1dcooperativediffusioninasimplecubiccrystal AT dingyuxing electronicallydriven1dcooperativediffusioninasimplecubiccrystal AT jiansun electronicallydriven1dcooperativediffusioninasimplecubiccrystal
_version_	1718391330868035584

Electronically Driven 1D Cooperative Diffusion in a Simple Cubic Crystal

Ejemplares similares