(中南大学 材料科学与工程系，
粉末冶金国家重点实验室，长沙 410083)
摘 要: 依据hcp Ti-Al系的特征原子和特征晶体序列的结构参数和性质，应用计算机技术进行无序hcp TixAl(1-x)合金单原子操纵设计，求得它们的电子结构参数、晶体结构参数、物理性质和热力学性质，并存入信息库中，为复杂合金的设计、制备和应用提供基础资料。
关键字: Ti-Al系；电子结构；晶体结构；物理性质；热力学性质
disordered hcp TixAl(1-x) alloy
（National Key Laboratory for Powder Metallurgy,
Department of Materials Science and Engineering,
Central South University, Changsha 410083, China）
Abstract:Based on the structure parameters and properties of characteristic atoms and characteristic crystal sequence, the monoatom control designing of hcp TixAl(1-x) serials alloy can be done through computation technique. Electronic structure and crystal structure parameters, physical and thermodynamic properties can be calculated. These information can be put into the computer to supple the basic data for designing, preparation and application of complex alloys.
Key words: Ti-Al serials alloy; electronic structure; crystal structure; physical property; thermodynamic property
