Empirical oscillating potentials for alloys from ab initio fits and the prediction of quasicrystal-related structures in the Al-Cu-Sc system | |
Article | |
关键词: GENERALIZED PSEUDOPOTENTIAL THEORY; DENSITY-FUNCTIONAL FORMULATION; EMBEDDED-ATOM METHOD; APPROXIMANT; SIMULATION; DYNAMICS; METALS; ENERGY; MODELS; | |
DOI : 10.1103/PhysRevB.85.092102 | |
来源: SCIE |
【 摘 要 】
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.
【 授权许可】
Free