Structural, Elastic, and Electronic Properties of Al-Cu Intermetallics from First-Principles Calculations

摘要

The structural, elastic, and electronic properties of Al-Cu intermetallics were investigated using first-principles calculations. The polycrystalline elastic modulus and Poisson’s ratio were deduced from calculated single-crystal elastic constants, and the calculated structural properties agreed well with previous experimental results. Meanwhile, the elastic anisotropy of Al-Cu intermetallics was analyzed based on the directional dependence of the Young’s modulus and its origin explained based on the electronic nature of the crystals.