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The application of the M"obius inversion formula to the embedded-atom method

Qian Xie·Wen-Qing Zhang·Nan-xian Chen
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Abstract

We present a systematical method for obtaining analytical long-range embedded-atom potentials based on the lattice-inversion method. The potentials converge faster (exponentially) than Sutton and Chen's power-law potentials (Philos. Mag. Lett. 61, 2480(1990)). An interesting relationship between the embedded-atom method and the universal binding energy equation of Rose et al. (Phys. Rev. B 29, 2963 (1984)) is also pointed out. The potentials are tested by calculating the elastic constants, phonon dispersions, phase stabilities, surface properties and melting temperatures of the fcc transition metals.

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Qian Xie, Wen-Qing Zhang, Nan-xian Chen. 1997-05-30. The application of the M"obius inversion formula to the embedded-atom method. https://arxiv.org/abs/cond-mat/9610183

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