Constraints on phase stability, defect energies, and elastic constants of metals described by EAM-type potentials
Sergey V Sukhomlinov1, Martin H Müser1,2
1John von Neumann Institute for Computing and Jülich Supercomputing Centre, FZ Jülich, 52425 Jülich, Germany.
Abstract:
We demonstrate that the embedded-atom method and related potentials predict many dimensionless properties of simple metals to depend predominantly on a single coefficient μ, which typically lies between 0.3 and 0.45. Among other relations presented in this work, we find that [Formula: see text], [Formula: see text], and [Formula: see text] hold within 25% accuracy and also find a linear dependence of the melting temperature on μ. The used variables are cohesive energy E c, coordination number Z, vacancy energy E v, and bulk modulus B, while G is the average of ordinary and tetragonal shear modulus. We provide analytical arguments for these findings, which are obeyed reasonably well by several metals.
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