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Density functional theory (DFT)-based modified embedded atom method potentials: Bridging the gap between nanoscale theoretical simulations and DFT calculations |
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| Authors: | YANG Fan LIU YuWen OU LiHui WANG Xin & CHEN ShengLi Hubei Electrochemical Power Sources Key Laboratory |
| Affiliation: | YANG Fan1,2,LIU YuWen1,OU LiHui1,WANG Xin2 & CHEN ShengLi1* 1 Hubei Electrochemical Power Sources Key Laboratory,Department of Chemistry,Wuhan University,Wuhan 430072,China,2 School of Chemical , Biomedical Engineering,Nanyang Technological University,Singapore |
| Abstract: | A density functional theory (DFT)-calculation scheme for constructing the modified embedded atom method (MEAM) potentials for face-centered 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 empl... |
| Keywords: | theoretical simulations MEAM DFT parameterization nanoparticles |
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