无序FCCTi_xAl_((1-x))合金的电子结构和热力学性质

Electronic structures and thermodynamic properties of disordered FCC Ti_xAl_((1-x)) alloys

应用合金系统科学(SSA)框架,确定FCC Ti-Al合金系结构参数和性质及相应特征晶体的基本信息;在FCC Ti-Al系中,通过SSA框架计算得到Ti和Al特征原子序列的电子结构和性质;确定新的Gibbs能函数与结构参数和性质能紧密关联。研究结果表明,应用特征原子排列设计可设计无序和有序合金,它们的电子结构、晶格常数、物理性质和热力学性质随成分的变化都可由此求得。

Applying the framework of systematic sciences of alloys（SSA）, the basic information of structural parameters and properties of FCC Ti-Al alloy system and its corresponding characteristic crystals were obtained. The new Gibbs energy functions have close relationship with structural parameters and physical properties. The results show that in FCC Ti-Al system, disordered and ordered FCC TixAl（1-x） alloys can be designed by applying the framework of SSA to calculate the electronic structures and properties of sequences of characteristic atoms, and applying the arrangement design of characteristic atom. The changes of electronic structures, lattice constants and physical properties and thermodynamic properties with the composition can be derived.