Defects in boron carbide: First-principles calculations and CALPHAD modeling

被引：19

作者：

Saengdeejing, Arkapol ^{[1
]}

Saal, James E. ^{[1
]}

Manga, Venkateswara Rao ^{[1
]}

Liu, Zi-Kui ^{[1
]}

机构：

[1] Penn State Univ, University Pk, PA 16802 USA

来源：

ACTA MATERIALIA | 2012年 / 60卷 / 20期

基金：

美国国家科学基金会;

关键词：

CALPHAD; First-principles calculations; Debye-Gruneisen model; Boron carbide; beta-Boron; CONSTANTS; CRYSTAL; PHONON;

D O I：

10.1016/j.actamat.2012.09.029

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The energetics of defects in B4+xC boron carbide and beta-boron are studied through first-principles calculations, the supercell phonon approach and the Debye-Gruneisen model. It is found that suitable sublattice models for beta-boron and B4+xC are B-101(B,C)(4) and B-11(B,C) (B,C,Va) (B,Va) (B,C,Va), respectively. The thermodynamic properties of B4+xC, beta-boron, liquid and graphite are modeled using the CALPHAD approach based on the thermochemical data from first-principles calculations and experimental phase equilibrium data in the literature. The concentrations of various defects are then predicted as a function of carbon composition and temperature. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：7207 / 7215

页数：9

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