Structure Simulation Calculation of Impurities B with Fe, Al or Ca in Metallurgical Grade Silicon

被引：0

作者：

Xie, Keqiang ^{[1
]}

Tang, Jianwen ^{[1
]}

Chen, Xiumin ^{[1
]}

Ma, Wenhui ^{[1
]}

Yang, Bin ^{[1
]}

Liu, Zili ^{[2
]}

机构：

[1] Kunming Univ Sci & Technol, Fac Met & Engn, Natl Engn Lab Vacuum Met, Kunming 650093, Peoples R China

[2] Kunming Met Coll, Fac Met & Mat, Kunming 650033, Peoples R China

来源：

ADVANCED MATERIALS SCIENCE AND TECHNOLOGY, (IFAMST-8) | 2013年 / 750卷

基金：

中国国家自然科学基金;

关键词：

Metallurgical-grade silicon; Boron; MD simulations; Density of states; ENERGY;

D O I：

10.4028/www.scientific.net/MSF.750.216

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Ab initio molecular dynamics (MD) calculations had been performed in this work to simulate the interactions of B with Fe, Al or Ca in metallurgical-grade silicon (MG-Si). The temperature of the MD simulations is OK, the simulation time is lps. All the calculations were performed by using the CASTEP module of Materials Studio 4.3 software package. The geometry optimizations of impurities B with Fe, Al and Ca in MG-Si were performed with density functional theory (DFT) calculation. The Density of States of the optimized structures was calculated and the results have the potential application in guiding the boron removal from MG-Si by acid leaching.

引用

页码：216 / +

页数：2

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