The self-diffusion coefficients of liquid binary M-Si (M=Al, Fe, Mg and Au) alloy systems by first principles molecular dynamics simulation

The self-diffusion coefficients of liquid binary M-Si (M=Al, Fe, Mg and Au) alloy systems by first principles molecular dynamics simulation

Through first-principles molecular dynamics simulation, the self-diffusion coefficients of five elements in the four liquid binary M-Si (M=Al,Fe,Mg,Au) alloy systems are obtained under the same overheating temperature. Except for DFe, the self-diffusion coefficient of the other four elements vary si...

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Main Authors: Jingyu Qin, Xinxin Li, Jin Wang, Shaopeng Pan
Format: Article
Language:English
Published: AIP Publishing LLC 2019-03-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/1.5067295
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spelling doaj-5d0d6fb6bcea4938989e824ef22ba3e02020-11-24T21:49:17ZengAIP Publishing LLCAIP Advances2158-32262019-03-0193035328035328-910.1063/1.5067295057903ADVThe self-diffusion coefficients of liquid binary M-Si (M=Al, Fe, Mg and Au) alloy systems by first principles molecular dynamics simulationJingyu Qin0Xinxin Li1Jin Wang2Shaopeng Pan3Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), Shandong University, Jinan 250061, ChinaKey Laboratory for Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), Shandong University, Jinan 250061, ChinaShandong Key Laboratory for High Strength Lightweight Metallic Materials, Advanced Materials Institute, Shandong Academy of Sciences, Jinan 250014, ChinaTaiyuan Univ Technol, Coll Mat Sci & Engn, Taiyuan 030024, Peoples R ChinaThrough first-principles molecular dynamics simulation, the self-diffusion coefficients of five elements in the four liquid binary M-Si (M=Al,Fe,Mg,Au) alloy systems are obtained under the same overheating temperature. Except for DFe, the self-diffusion coefficient of the other four elements vary significantly with concentration of Si (cSi). The mixing enthalpy between Si and M elements determines the slop of DSi vs cSi curves in Si-rich range. The dominant factor on DSi is the partial coordination number of NSiSi: the larger the NSiSi is, the smaller DSi becomes. The secondary factor on DSi is the medium-range order in liquid alloys: the stronger the medium-range order is, the smaller DSi will be. Complex behavior of coupling or decoupling of self-diffusion coefficients in these liquid binary alloys are observed.http://dx.doi.org/10.1063/1.5067295
collection DOAJ
language English
format Article
sources DOAJ
author Jingyu Qin
Xinxin Li
Jin Wang
Shaopeng Pan
spellingShingle Jingyu Qin
Xinxin Li
Jin Wang
Shaopeng Pan
The self-diffusion coefficients of liquid binary M-Si (M=Al, Fe, Mg and Au) alloy systems by first principles molecular dynamics simulation
AIP Advances
author_facet Jingyu Qin
Xinxin Li
Jin Wang
Shaopeng Pan
author_sort Jingyu Qin
title The self-diffusion coefficients of liquid binary M-Si (M=Al, Fe, Mg and Au) alloy systems by first principles molecular dynamics simulation
title_short The self-diffusion coefficients of liquid binary M-Si (M=Al, Fe, Mg and Au) alloy systems by first principles molecular dynamics simulation
title_full The self-diffusion coefficients of liquid binary M-Si (M=Al, Fe, Mg and Au) alloy systems by first principles molecular dynamics simulation
title_fullStr The self-diffusion coefficients of liquid binary M-Si (M=Al, Fe, Mg and Au) alloy systems by first principles molecular dynamics simulation
title_full_unstemmed The self-diffusion coefficients of liquid binary M-Si (M=Al, Fe, Mg and Au) alloy systems by first principles molecular dynamics simulation
title_sort self-diffusion coefficients of liquid binary m-si (m=al, fe, mg and au) alloy systems by first principles molecular dynamics simulation
publisher AIP Publishing LLC
series AIP Advances
issn 2158-3226
publishDate 2019-03-01
description Through first-principles molecular dynamics simulation, the self-diffusion coefficients of five elements in the four liquid binary M-Si (M=Al,Fe,Mg,Au) alloy systems are obtained under the same overheating temperature. Except for DFe, the self-diffusion coefficient of the other four elements vary significantly with concentration of Si (cSi). The mixing enthalpy between Si and M elements determines the slop of DSi vs cSi curves in Si-rich range. The dominant factor on DSi is the partial coordination number of NSiSi: the larger the NSiSi is, the smaller DSi becomes. The secondary factor on DSi is the medium-range order in liquid alloys: the stronger the medium-range order is, the smaller DSi will be. Complex behavior of coupling or decoupling of self-diffusion coefficients in these liquid binary alloys are observed.
url http://dx.doi.org/10.1063/1.5067295
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