title: Ab initio based multiscale modeling of alloy surface segregation.
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.
authors.affiliation: CFD Research Corporation, Huntsville, AL 35805, USA.
authors.forename: Hyunwook
authors.initials: H
authors.lastname: Kwak
authors.forename: Yun Kyung
authors.initials: YK
authors.lastname: Shin
authors.forename: Adri C T
authors.initials: AC
authors.lastname: van Duin
authors.forename: Alex V
authors.initials: AV
authors.lastname: Vasenkov