Computational Investigation of Interfacial Cracks Changes of TiAl Alloy

Abstract

In an effort to develop into a practical application of TiAl alloys for aerospace materials, Researchers at home and abroad in the use of alloying and thermal processing methods to improve the brittleness and other areas a lot of work.The existence of cracks which led to the kinds of material degradation of the major causative factor. However, it is difficult for us to observed the change of the local atom structure of the material by experiments in the limitation from our experimental conditions, nevertheless, computational research provide us the possibility that we can observe the evolution of the structure. Molecular dynamics calculation is considered to be well suited to describe the change of potential energy of the atoms in such a system. Embedded atom method (EAM) and canonical ensemble (NVT) molecular dynamics simulations have been carried out to obtain pre-cracks of different lengths of the structure of TiAl alloy. According to the average energy of atoms and the radial density distribution function, with increasing temperature the changes, analysis of TiAl alloy films of micro-cracks in the heating process, the structure changes with temperature.