Structure and stability of as cast AlCrFeMnNiTi high entropy alloy

Abstract

An as cast high entropy alloy AlCrFeMnNiTi was synthesised to investigate the microstructures and crystal structure. The atomic structure models of this AlCrFeMnNiTi alloy were also built to further investigate the stability and bonding behaviour. It was found that the as cast AlCrFeMnNiTi alloy formed two body centred cubic structures, and typical dendrite and interdendrite microstructures were observed. Two reasonably models based on AlNi and Fe matrix were built to simulate the structures of two phases formed in as cast AlCrFeMnNiTi high entropy alloy. The electron density difference and atomic Mulliken population were also calculated, which revealed the chemical bonding in as cast AlCrFeMnNiTi high entropy alloy. In this study, the probable process of spinodal decomposition in this alloy was also discussed and presented.

Keywords:

• High entropy alloy
• Structure
• Stability
• First principles calculations