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Title of Journal: Sci China Chem

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Abbravation: Science China Chemistry

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SP Science in China Press

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DOI

10.1016/0036-9748(82)90468-9

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1862-2771

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Density functional theory DFTbased modified emb

Authors: Fan Yang YuWen Liu LiHui Ou Xin Wang ShengLi Chen
Publish Date: 2010/02/21
Volume: 53, Issue: 2, Pages: 411-418
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Abstract

A density functional theory DFTcalculation scheme for constructing the modified embedded atom method MEAM potentials for facecentered cubic fcc metals is presented The input quantities are carefully selected and a more reliable DFT approach for surface energy determination is introduced in the parameterization scheme enabling MEAM to precisely predict the surface and nanoscale properties of metallic materials Molecular dynamics simulations on Pt and Au crystals show that the parameterization employed leads to significantly improved accuracy of MEAM in calculating the surface and nanoscale properties with the results agreeing well with both DFT calculations and experimental observations The present study implies that rational DFT parameterization of MEAM may lead to a theoretical tool to bridge the gap between nanoscale theoretical simulations and DFT calculations

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