Density functional theory (DFT)-based modified embedded atom method potentials: Bridging the gap between nanoscale theoretical simulations and DFT calculations  

作　　者：YANG Fan LIU YuWen OU LiHui WANG Xin CHEN ShengLi 

机构地区：[1]Hubei Electrochemical Power Sources Key Laboratory,Department of Chemistry,Wuhan University,Wuhan 430072,China [2]School of Chemical and Biomedical Engineering,Nanyang Technological University,Singapore

出　　处：《Science China Chemistry》2010年第2期411-418,454-455,共10页中国科学(化学英文版)

基　　金：supported by the National Natural Science Foundation of China (Grant Nos. 20973131, 50632050);the Education Ministry of China under the program for New Century Excellent Talents in Universi-ties of China (NCET-06-0612)

摘　　要：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 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.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 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.

关 键 词：theoretical simulations MEAM DFT PARAMETERIZATION nanoparticles 

分 类 号：O641.1[理学—物理化学]