Structural and dynamical properties of Fe78Si9B13 alloy during rapid quenching by first principles molecular dynamic simulation

被引：24

作者：

Qin, Jingyu ^{[1
]}

Gu, Tingkun ^{[1
,2
]}

Yang, Lei ^{[1
]}

机构：

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

[2] Shandong Univ, Sch Elect Engn, Jinan 250061, Peoples R China

来源：

JOURNAL OF NON-CRYSTALLINE SOLIDS | 2009年 / 355卷 / 48-49期

基金：

中国国家自然科学基金;

关键词：

Amorphous metals; metallic glasses; Liquid alloys and liquid metals; Ab initio; Molecular dynamics; Structure; Short-range order;

D O I：

10.1016/j.jnoncrysol.2009.08.039

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Structural evolution of the Fe78Si9B13 alloy during rapid quenching was investigated by ab initio molecular dynamics simulation. The second peak splitting has been perceived even at 1473 K in the partial pair correlation functions though not in the total pair correlation function. The (0, 3, 6. 0) polyhedra are abundant in the liquid state while the distorted (0, 3, 6, 0) polyhedra are the featured local structure around B atoms in the amorphous state. The diffusion coefficients of the three elements are evaluated to understand the dynamics of quenching. From 1173 to 873 K the three coefficients are coherent. We think this temperature range corresponds to the supercooled liquid region, and 873 K serves as the glass transition temperature. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：2333 / 2338

页数：6

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