期刊
PHYSICAL REVIEW B
卷 85, 期 9, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.092102
关键词
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资金
- DOE [DE-FG02-89ER-45405]
- Slovak funding VEGA [2/0111/11, APVV-0647-10]
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 constraint of known lattice parameters, using molecular-dynamics quenches. We apply this approach to structure prediction in the Al-Cu-Sc quasicrystal-related system.
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