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

Fan Yang; Yu Wen Liu; Li Hui Ou; Xin Wang; Sheng Li Chen

doi:10.1007/s11426-010-0069-0

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

Fan Yang
, Yu Wen Liu
, Li Hui Ou
, Xin Wang
, Sheng Li Chen

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

3 Citations (Scopus)

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 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. © Science China Press and Springer-Verlag Berlin Heidelberg 2010.

Original language	English
Pages (from-to)	411-418
Journal	Science China Chemistry
Volume	53
Issue number	2
DOIs	https://doi.org/10.1007/s11426-010-0069-0
Publication status	Published - Feb 2010
Externally published	Yes

Bibliographical note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Funding

This work was supported by the National Natural Science Foundation of China (Grant Nos. 20973131, 50632050), and the Education Ministry of China under the program for New Century Excellent Talents in Universities of China (NCET-06-0612).

Research Keywords

DFT
MEAM
Nanoparticles
Parameterization
Theoretical simulations

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10.1007/s11426-010-0069-0

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

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 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. {\textcopyright} Science China Press and Springer-Verlag Berlin Heidelberg 2010.",

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doi = "10.1007/s11426-010-0069-0",

language = "English",

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Density functional theory (DFT)-based modified embedded atom method potentials: Bridging the gap between nanoscale theoretical simulations and DFT calculations. / Yang, Fan; Liu, Yu Wen; Ou, Li Hui et al.
In: Science China Chemistry, Vol. 53, No. 2, 02.2010, p. 411-418.

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

TY - JOUR

T1 - Density functional theory (DFT)-based modified embedded atom method potentials

T2 - Bridging the gap between nanoscale theoretical simulations and DFT calculations

AU - Yang, Fan

AU - Liu, Yu Wen

AU - Ou, Li Hui

AU - Wang, Xin

AU - Chen, Sheng Li

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2010/2

Y1 - 2010/2

N2 - 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. © Science China Press and Springer-Verlag Berlin Heidelberg 2010.

AB - 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. © Science China Press and Springer-Verlag Berlin Heidelberg 2010.

KW - DFT

KW - MEAM

KW - Nanoparticles

KW - Parameterization

KW - Theoretical simulations

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DO - 10.1007/s11426-010-0069-0

M3 - RGC 21 - Publication in refereed journal

SN - 1674-7291

VL - 53

SP - 411

EP - 418

JO - Science China Chemistry

JF - Science China Chemistry

IS - 2

ER -

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

Abstract

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