A multi-objective optimization procedure to develop modified-embedded-atom-method potentials: an application to magnesium

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dc.creatorHouze, J.
dc.creatorKim, Sungho
dc.creatorMoitra, Amitava
dc.creatorJelinek, B.
dc.creatorGroh, Sebastien
dc.creatorHorstemeyer, M. F.
dc.creatorAcar, Erdem
dc.creatorRais-Rohani, Masoud
dc.creatorKim, Seong-Gon
dc.date2007-08-01
dc.date.accessioned2026-07-07T08:21:41Z
dc.date.available2026-07-07T08:21:41Z
dc.descriptionWe have developed a multi-objective optimization (MOO) procedure to construct modified-embedded-atom-method (MEAM) potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for magnesium. The MOO procedure is designed to optimally reproduce multiple target values that consist of important materials properties obtained from experiments and first-principles calculations based on density-functional theory (DFT). The optimized target quantities include elastic constants, cohesive energies, surface energies, vacancy formation energies, and the forces on atoms in a variety of structures. The accuracy of the new potential is assessed by computing several material properties of Mg and comparing them with those obtained from other potentials previously published. We found that the present MEAM potential yields a significantly better overall agreement with DFT calculations and experiments.
dc.description8 pages, 2 figures
dc.identifierhttps://arxiv.org/abs/0708.0075
dc.identifierhttp://arxiv.org/abs/0708.0075
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/135401
dc.subjectMaterials Science
dc.titleA multi-objective optimization procedure to develop modified-embedded-atom-method potentials: an application to magnesium
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