Interatomic potential for the Al-Cu system

  title={Interatomic potential for the Al-Cu system},
  author={Florin Apostol and Yuri Mishin},
  journal={Physical Review B},
An angular-dependent interatomic potential has been developed for the Al-Cu system based on existing embedded-atom method potentials for Al and Cu and fitting of the cross-interaction functions to experimental and first-principles data. The potential reproduces lattice parameters, formation energies, and elastic constants of the θ and θ ′ phases of this system. It predicts the θ ′ phase to be more stable than θ at 0 K but to become less stable at hight temperatures due to vibrational entropy… 

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