基于第一性原理和热力学计算的TiAl-Nb金属间化合物稳定性和相关系研究  

Research on stability and phase relation of TiAl-Nb intermetallic compounds based on first-principles and thermodynamic calculations

作　　者：汪文洋 徐勇[1] 田彬[1] 甘信柱 王志刚[1] 梁永锋[2] 林均品[2] WANG Wen-Yang;XU Yong;TIAN Bin;GAN Xin-Zhu;WANG Zhi-Gang;LIANG Yong-Feng;LIN Jun-Pin(School of Materials Science and Engineering,University of Shandong,Jinan 250101,China;State Key Laboratory for Advanced Metals and Materials,University of Science and Technology Beijing,Beijing 100083,China)

机构地区：[1]山东建筑大学材料科学与工程学院,济南250101 [2]北京科技大学新金属材料国家重点实验室,北京100083

出　　处：《原子与分子物理学报》2025年第5期151-162,共12页Journal of Atomic and Molecular Physics

基　　金：山东省自然科学基金(ZR2020QE032)。

摘　　要：采用基于广义梯度近似密度泛函理论的第一性原理计算和相图计算方法,研究了TiAl-Nb合金中γ、α_(2)、O_(2)和ωo相的热力学和力学性质以及相转变关系.研究表明,第一性原理计算得到的化合物相的参数是准确的,且分析结果与相图计算结果相一致.四个化合物相都是能够稳定存在的相.通过热力学和力学性质的分析,发现α_(2)相更容易转变为O_(2)相,并且在一定条件下可以通过相变反应生成ωo相.而γ相更容易转变为ωo相,但无法生成O_(2)相.The first-principles calculation based on the generalized gradient approximation density functional theory and the phase diagram calculation were used to study the thermodynamic and mechanical properties as well as the phase transition relationship for theγ,α_(2),O_(2) andωo phases in TiAl Nb alloys.The results show that the parameters of the compound phases calculated by first principles are accurate,and the analytical results are consistent with the phase diagram calculations.All four compound phases are stable phases.Through the analysis of thermodynamic and mechanical properties,it is found that theα_(2) phase is more easily transformed into the O_(2) phase,and theωo phase can be formed by phase transformation reaction under certain conditions.Theγphase is more likely to be converted to theωo phase,but the O_(2) phase cannot be generated.

关 键 词：TIAL合金 第一性原理 相图 声子谱及态密度 热力学性质 

分 类 号：TG142.71[一般工业技术—材料科学与工程]