Investigation of phase separation mechanism in AlCoCrFeMo0.05Ni2 high-entropy alloy by first-principles calculations

• DOI: 10.1016/j.jmrt.2024.07.090
• Publication Date: 2024-07-17T00:33:06Z
• Authors: Qilu Ye; Zifeng Zhang; Qingyao Wang; Xueyan Xu; Kesheng Wang; Jiqing Zhao; Bing Xu; Jun Zhang; Dongdong Liu; Yadan Deng; Xun Qian; Qilin Wu; Yuan Wang; Qian Cao; Li Zhang; Zhihua Gong
• Keywords: High-Entropy Alloys; Lattice (music)

AlCoCrFeMo0.05Ni2 high-entropy alloy (HEA) has great potential for high-temperature applications. However, its FCC matrix will decompose during annealing, which seriously limits Here, the lattice distortion, Gibbs free energy change, phonon spectra, density of states, and bond length distribution were calculated by first-principles calculations. The findings indicate that primary barrier to formation a single homogeneous solid solution in is more closely associated with rather than degree distortion. vibration frequency Al not sync overall structure, making it prone desolvation at elevated temperatures. Furthermore, an analysis lengths reveals Al–Ni significantly shorter theoretical value, facilitating (Ni, Al)-rich phase. In contrast, longer Al–Cr Al–Mo facilitate detachment Cr Mo from phase, resulting (Cr, Mo)-rich This in-depth investigation sheds light on phase decomposition mechanism alloys, offering valuable insights future research this field.