TiAl合金薄膜在冷却过程中结构变化的原子尺度计算研究

摘要

Microstructural changes of molten TiAl films are investigated by using molecular dynamics simulations within the framework of embedded atom method in quenching and continuous cooling processes. Atomic local structures in these films are analyzed by using atom average energy, pair distribution functions, and pair analysis technique. The local structure changes in the TiAl films can be divided in to three stages on quenching, and they are divided in to two stages on continuous cooling.%采用基于嵌入原子势模型的分子动力学方法模拟了熔融TiAl合金薄膜分别在急冷降温和连续降温两个冷却过程中微观结构的变化.通过应用原子平均能量、对分布函数和键对分析技术等对薄膜内原子局域结构进行的分析.研究表明,在降温过程中,薄膜内局域结构出现分阶段变化的特点.在急冷降温过程中,薄膜结构的变化可以分为3个阶段,而在连续降温过程中,薄膜内局域结构的变化分为2个阶段.