Ab initio based multiscale modeling of alloy surface segregation

J Phys Condens Matter. 2012 Dec 5;24(48):485006. doi: 10.1088/0953-8984/24/48/485006. Epub 2012 Nov 1.

Abstract

A fully integrated ab initio based multiscale model for analysis of segregation at alloy surfaces is presented. Major components of the model include a structure-energy analysis from the first-principles density functional theory (DFT), a Monte Carlo/molecular dynamics (MC/MD) hybrid simulation scheme for atomic transport, and a reactive force field formalism that binds the two. The multiscale model accurately describes the atomic transport processes in a multi-component alloy system at finite temperature, and is capable of providing quantitative predictions for surface compositions. The validity of the model was demonstrated by investigating the temperature-dependent segregation behavior of B2 FeAl binary alloy surfaces with a detailed description of the segregation mechanism. Based on the model's prediction capabilities, potential extension of the model to the analysis of systems undergoing rapid chemical reactions is discussed.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.