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Effective site-energy model: A thermodynamic approach applied to size-mismatched alloys
2017
Physical review B
We present a novel energetic model that takes into account atomistic relaxations to describe the thermodynamic properties of A c B 1−c binary alloys. It requires the calculation of the energies on each site of a random solid solution after relaxation as a function of both the local composition and the nominal concentration. These site energies are obtained by molecular static simulations using N-body interatomic potentials derived from the second-moment approximation (SMA) of the tight-binding
doi:10.1103/physrevb.95.224102
fatcat:jwbei2wpnbb4vdhftjtznadfc4