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cond-mat.mtrl-sci2011★ 61 cited
Empirical oscillating potentials for alloys from ab-initio fits and the prediction of quasicrystal-related structures in the Al-Cu-Sc system
M. Mihalkovic, C. L. Henley
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, whic…
cond-mat.mtrl-sci2011
Structure and stability of AlFe
M. Mihalkovič, M. Widom
We employ first principles total energy and phonon calculations to address the structure and stability of AlFe. This structure, which is reported as stable in the assessed Al-F…