An investigation on the thermodynamic stability of V6Si5

被引：20
|
作者：
Zhang, Chao
Wang, Jiong
Du, Yong [1 ]
Zhang, Wenqing
机构：
[1] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China
[2] Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China
来源：
JOURNAL OF MATERIALS SCIENCE | 2007年 / 42卷 / 16期
关键词：
D O I：
10.1007/s10853-007-1865-6
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A study was conducted to determine the thermodynamic stability of vanadium silicides (V6Si5). The latest principles projector augmented plane-wave (PAW) calculations were applied to all intermetallic compounds of V-Si system using Viena ab initio simulation package (VASP). A PAW cutoff energy was set to be 400 eV. k-point meshes for Brillouin zone sampling were constructed using the Monkhorst-Pack scheme. The calculated enthalpies of formation of V6Si5 were compared with experimental data at room temperature. An efficiently combined first-principles/CALPHAD hybrid method was also employed to estimate the decomposition temperature of V 6Si5.
引用
收藏
页码：7046 / 7048
页数：3
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