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

被引：14

作者：

Qin, Jingyu ^{[1
]}

Li, Xinxin ^{[1
]}

Wang, Jin ^{[2
]}

Pan, Shaopeng ^{[3
]}

机构：

[1] Shandong Univ, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan 250061, Shandong, Peoples R China

[2] Shandong Acad Sci, Adv Mat Inst, Shandong Key Lab High Strength Lightweight Metal, Jinan 250014, Shandong, Peoples R China

[3] Taiyuan Univ Technol, Coll Mat Sci & Engn, Taiyuan 030024, Shanxi, Peoples R China

来源：

AIP ADVANCES | 2019年 / 9卷 / 03期

基金：

中国国家自然科学基金;

关键词：

UNIVERSAL SCALING LAW; ATOMIC DIFFUSION; SILICON; MELT; NI; CU; SOLIDIFICATION; INTERDIFFUSION; DIFFUSIVITIES; ENTHALPIES;

D O I：

10.1063/1.5067295

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

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 D-Fe, the self-diffusion coefficient of the other four elements vary significantly with concentration of Si (c(Si)). The mixing enthalpy between Si and M elements determines the slop of D-Si vs c(Si) curves in Si-rich range. The dominant factor on D-Si, is the partial coordination number of N-SiSi: the larger the N-SiSi is, the smaller D-Si, becomes. The secondary factor on D-Si is the medium-range order in liquid alloys: the stronger the medium-range order is, the smaller D-Si will be. Complex behavior of coupling or decoupling of self-diffusion coefficients in these liquid binary alloys are observed. (C) 2019 Author(s).

引用

页数：9