摘要
综述了TiAl相图中的亚稳相及其对于相图绘制的干扰,并结合了近十年的研究成果分析了亚稳相的形成原因及亚稳相的鉴别,第一性原理计算具有深刻的物理学内涵,利用最基本的量子力学参量对各相的结构稳定性、机械稳定性进行计算,得出了各个相的存在温度及存在范围。对于Al5Ti3相的转变及形成都进行了理论计算,并成功解释了实验现象,同时也提供了Al_5Ti_3相作为亚稳相的证据。另外证明了h-Al_2Ti相为稳定相的证据,这对于相图的绘制具有重大的借鉴意义。利用Al5Ti3相及h-Al_2Ti相的成功经验,将第一性原理用于解释Al_3Ti相的稳定性及形成过程。
The interference of metastable phase were summarized,combines the research results during last ten years and the formation of metastable phases were analysis.First principle calculation was based on physics,the mechanical stability and structure stability,which is calculated by the basic parameters of quantum mechanics.The conclusion is that there is a temperature range of each metastable phase.For Al5Ti3 phase,the calculations successfully explain the process of transformation and formation,meanwhile,prove that Al5Ti3 phase is a metastable phase.On the other hand,first principle calculations also prove h-Al2 Ti is stable.As a reference,the successful application of first principle in the calculation of Al5Ti3 and h-Al2Ti.
出处
《金属功能材料》
CAS
2017年第4期58-62,共5页
Metallic Functional Materials
关键词
Ti-Al相图
亚稳相
第一性原理
Ti-Al binary phase diagram
metastable phase
first principle
