Empirical oscillating potentials for alloys from ab-initio fits

Abstract

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. As examples we show results for (crystal or quasicrystal) structure prediction and phonon spectrum for three systems: Fe--B, Al--Mg--Zn, and Al--Cu--Fe.

5 pages 3 figures 2 tables

References in corpus (2)

• Total-energy-based prediction of a quasicrystal structure
• Modified embedded-atom method interatomic potentials for the Mg-Al alloy system

Cited by in corpus (11)

• Self-assembly of the decagonal quasicrystalline order in simple three-dimensional systems
• Non-Close-Packed Three-Dimensional Quasicrystals
• Stacking Characteristics of Close Packed Materials
• Spontaneous formation of thermodynamically stable Al--Cu--Fe icosahedral quasicrystal from realistic atomistic simulations
• Theory of dynamical stability for two- and three-dimensional Lennard-Jones crystals
• Frequency estimate for multicomponent crystalline compounds
• Decagonal Sn clathrate on $d$-Al-Ni-Co
• Detection of hidden structures on all scales in amorphous materials and complex physical systems: basic notions and applications to networks, lattice systems, and glasses
• Planar defect in approximant: the case of Cu-Al-Sc alloy
• Ab-initio tiling and atomic structure for decagonal ZnMgDy quasicrystal
• Energy Landscapes for Digital Alchemy