Ab initio based multiscale modeling of alloy surface segregation

Hyunwook Kwak, Yun Kyung Shin, Adri C.T. Van Duin, Alex V. Vasenkov

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


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 models prediction capabilities, potential extension of the model to the analysis of systems undergoing rapid chemical reactions is discussed.

Original languageEnglish (US)
Article number485006
JournalJournal of Physics Condensed Matter
Issue number48
StatePublished - Dec 5 2012

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics


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