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Updated: Jan 28, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Phase Stability and Mechanical Properties of Al₈Fe₄RE via First-Principle Calculations
Rongcheng Wang1,2, Xiaoma Tao3, Hongmei Chen4
1School of Materials Science and Engineering, South China University of Technology, Guangzhou 510640, China. rong_phy@163.com.
Abstract:
We report on the phase stability, elastic, electronic, and lattice dynamic properties of 17 Al₈Fe₄RE (RE = Sc, Y, La⁻Lu) intermetallic compounds (IMCs) using first-principle calculations. The calculated lattice constants coincided with the experimental results. The calculated enthalpy formation indicated that all the 17 IMCs are stable. The elastic constants and various moduli indicated that Al₈Fe₄RE can be used as a strengthening phase due to its high Young's modulus and shear modulus. The 3D surfaces of Young's modulus for Al₈Fe₄RE showed anisotropic behavior, and the values of hardness for the IMCs were high (about 14 GPa). The phonon spectra showed that only Al₈Fe₄Y had a soft mode, which means the other IMCs are all dynamically stable.
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