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】

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