Physics – Condensed Matter – Materials Science
Scientific paper
2011-09-30
Physics
Condensed Matter
Materials Science
2 figures; submitted to PRB
Scientific paper
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, which give a remarkably faithful account of many complex intermetallic compounds. Furthermore, such potentials are combined with a method of discovering complex zero-temperature structures with hundreds of atoms per cell, given only the composition and the con- straint of known lattice parameters, using molecular-dynamics quenches. We apply this approach to structure prediction in the Al-Cu-Sc quasicrystal-related system.
Henley Christopher L.
Mihalkovic Marek
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