摘要
应用第一性原理方法优化了TiAl金属间化合物晶胞的晶体结构,比较和分析了该晶胞与Ti晶胞以及Al晶胞的键长、体积、体弹性模量、杨氏弹性模量、泊松比等力学性质,分析和解释了TiAl合金具有高强度和脆性等性能的根本原因。并且分析了该晶胞的电子态密度-能级曲线,证实TiAl合金是导电性较高的良导体。最后展望了TiAl合金工艺的发展方向。
The cells of TiA1 intermetaUic compound are geometrically optimized by first-principles. We compare and analyze mechanical properties such as distance.volume.bulk modulus.young modulus.poisson ratios and so on of Ti.A1 and TiA1 cells. This paper discusses and explains essential factors which effect the high strength and the brittlement of TiA1 alloy. Then the view that TiA1 alloy is a good conductor of electricity has been affirmed according to their density of electrons-energy curve. At last, the new development directions of TiA1 alloy research are outlooked.
出处
《沈阳航空工业学院学报》
2008年第1期80-83,共4页
Journal of Shenyang Institute of Aeronautical Engineering
关键词
密度泛函理论
第一性原理
TIAL
物理性质
：density functional theory
first - principles
TiA1
physical properties
