The Formation and Dynamic Evolution of Antiphase Domain Boundary in FeAl Alloy: Computational Simulation in Atomic Scale

摘要

The main objective of the present work is to build a model and analyze the dynamic evolution process of antiphase domain boundary (APDB) in FeAl alloy. The formation, evolution of APDB, long range order (LRO), the crystal structure transition, impact of temperature on LRO, are investigated. Comparisons with experiments proves that the model is competent for the dynamic investigation of APDB in microscopic scale and able to predict different boundary-types and their corresponding atoms distribution. The dynamic process shows that the initial distribution of premier micro domains determine the morphology of APDB. The morphological evolution of APDB significantly affects the quantity of APDB. The in situ observation shows that the crystal structure of a micro domain is altered by the APDB movement. The calculated LRO revealed that the atoms in Al-sublattice mainly contribute to the low order degree of FeAl at different temperatures.