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利用分子动力学模拟研究了Ti-5Al和Ti-10Al两种合金的β→α相变过程。比较分析了不同Al含量下相变过程的体系内能、径向分布函数、不同晶体结构相对含量的变化以及晶体结构的演化。结果表明:Ti-10Al较Ti-5Al更快发生α相形核析出,体现出实际相变过程中Al作为α相稳定元素的作用;β→α的结构转变通过{110}β面原子层间的相互滑移发生,并伴随一定畸变,新相与母相间晶体学关系符合{0001}α//{110}β;新相中易形成层错、孪晶等晶体缺陷,以消除部分相变过程中畸变引起的应力。
The β → α transformation of Ti-5Al and Ti-10Al alloys was studied by molecular dynamics simulation. The internal energy, radial distribution function, the relative content of different crystal structures and the evolution of crystal structure were compared and analyzed under different Al contents. The results show that α-phase nucleation of Ti-10Al occurs faster than that of Ti-5Al, which shows the role of Al as α-phase stabilizing element during the actual phase transformation. The transformation of β → α through the {110} Mutual slip occurs, accompanied by a certain distortion, the new phase and the mother of the crystallographic relationship consistent with {0001} α // {110} β; easy to form new phase stratigraphic faults, twins and other crystal defects to eliminate part of the phase transition process The distortion caused by the stress.