First-Principles Study on Thermodynamic Properties of Ti2AlC and Ti2SC

被引：20
|
作者：
Du, Y. L. [1 ,2 ]
Sun, Z. M. [1 ]
Hashimoto, H. [1 ]
Tian, W. B. [1 ]
机构：
[1] Natl Inst Adv Ind Sci & Technol, Mat Res Inst Sustainable Dev, Nagoya, Aichi 4638560, Japan
[2] Nanjing Univ Sci & Technol, Dept Mat Sci & Engn, Nanjing 210094, Peoples R China
来源：
MATERIALS TRANSACTIONS | 2009年 / 50卷 / 09期
关键词：
first-principles; thermodynamic properties; quasi-harmonic model; M(n+1)AX(n) (MAX) phases; THERMAL-PROPERTIES; STABILITY; TI3SIC2; SOLIDS;
D O I：
10.2320/matertrans.MAW200903
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
First-principles calculations of the thermodynamic properties of Ti2AlC and Ti2SC were carried out. The temperature dependence of bulk modulus, the pressure dependence of normalized volume V/V-0, thermal expansion coefficient, specific heats, and Debye temperature were successfully obtained through the quasi-harmonic Debye model in the temperature range from 0 to 1000 K and the pressure range from 0 to 50 GPa. The calculated results were compared with available experimental data. The effects of the bonding strength of Ti-S and Ti-Al on the thermodynamic properties were discussed. [doi:10.2320/matertrans.MAW200903]
引用
收藏
页码：2173 / 2176
页数：4
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