The modified embedded-atom method interatomic potentials and recent progress in atomistic simulations

Byeong Joo Lee, Won Seok Ko, Hyun Kyu Kim, Eun Ha Kim

Research output: Contribution to journalArticlepeer-review

155 Scopus citations

Abstract

Atomistic simulations such as molecular dynamics and Monte Carlo are widely used for understanding the material behavior at a more fundamental level, e.g., at the atomic level. However, there still exist limitations in the variety of material systems, specimen size and simulation time. This article briefly outlines the formalism and performance of the second nearest-neighbor modified embedded-atom method, an interatomic potential formalism applicable to a wide range of materials systems. Recent progresses made to overcome the inherent size and time limitations of atomistic simulations are also introduced along with the challenges still remaining in extending their applicability. Finally, the authors release all the potential parameter sets for elements and alloy systems, and relevant homemade atomistic simulation codes based on the interatomic potential formalism with a user guide.

Original languageEnglish
Pages (from-to)510-522
Number of pages13
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume34
Issue number4
DOIs
StatePublished - Dec 2010
Externally publishedYes

Keywords

  • Atomistic simulation
  • Hybrid simulation
  • Interatomic potential
  • Modified embedded-atom method
  • Multi-scale simulation

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