General theory of semi-empirical potential methods including embedded-atom method and modified-embedded-atom method (MEAM) is reviewed. The procedures to construct these potentials are also reviewed. A multi-objective optimization (MOO) procedure has been developed to construct 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 material properties obtained from experiments and first-principle calculations based on density-functional theory. 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 present potential is assessed by computing several material properties of Mg including their thermal properties. We found that the new MEAM potential shows a significant improvement over previously published potentials, especially for the atomic forces and melting temperature calculations.
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e-mail: kimsg@hpc.msstate.edu
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October 2009
Predictive Science And Technology In Mechanics And Materials
Semi-Empirical Potential Methods for Atomistic Simulations of Metals and Their Construction Procedures
Seong-Gon Kim,
Seong-Gon Kim
Department of Physics and Astronomy, Center for Advanced Vehicular Systems, and Center for Computational Sciences,
e-mail: kimsg@hpc.msstate.edu
Mississippi State University
, Mississippi State, MS 39762
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M. F. Horstemeyer,
M. F. Horstemeyer
Center for Advanced Vehicular Systems, and Department of Mechanical Engineering,
Mississippi State University
, Mississippi State, MS 39762
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M. I. Baskes,
M. I. Baskes
MST-8, MS G755,
Los Alamos National Laboratory
, Los Alamos, NM 87545
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Masoud Rais-Rohani,
Masoud Rais-Rohani
Center for Advanced Vehicular Systems, and Department of Aerospace Engineering,
Mississippi State University
, Mississippi State, MS 39762
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Sungho Kim,
Sungho Kim
Department of Physics and Astronomy, and Center for Advanced Vehicular Systems,
Mississippi State University
, Mississippi State, MS 39762
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B. Jelinek,
B. Jelinek
Center for Advanced Vehicular Systems,
Mississippi State University
, Mississippi State, MS 39762
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J. Houze,
J. Houze
Department of Physics and Astronomy, and Center for Advanced Vehicular Systems,
Mississippi State University
, Mississippi State, MS 39762
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Amitava Moitra,
Amitava Moitra
Department of Physics and Astronomy, and Center for Advanced Vehicular Systems,
Mississippi State University
, Mississippi State, MS 39762
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Laalitha Liyanage
Laalitha Liyanage
Department of Physics and Astronomy, and Center for Advanced Vehicular Systems,
Mississippi State University
, Mississippi State, MS 39762
Search for other works by this author on:
Seong-Gon Kim
Department of Physics and Astronomy, Center for Advanced Vehicular Systems, and Center for Computational Sciences,
Mississippi State University
, Mississippi State, MS 39762e-mail: kimsg@hpc.msstate.edu
M. F. Horstemeyer
Center for Advanced Vehicular Systems, and Department of Mechanical Engineering,
Mississippi State University
, Mississippi State, MS 39762
M. I. Baskes
MST-8, MS G755,
Los Alamos National Laboratory
, Los Alamos, NM 87545
Masoud Rais-Rohani
Center for Advanced Vehicular Systems, and Department of Aerospace Engineering,
Mississippi State University
, Mississippi State, MS 39762
Sungho Kim
Department of Physics and Astronomy, and Center for Advanced Vehicular Systems,
Mississippi State University
, Mississippi State, MS 39762
B. Jelinek
Center for Advanced Vehicular Systems,
Mississippi State University
, Mississippi State, MS 39762
J. Houze
Department of Physics and Astronomy, and Center for Advanced Vehicular Systems,
Mississippi State University
, Mississippi State, MS 39762
Amitava Moitra
Department of Physics and Astronomy, and Center for Advanced Vehicular Systems,
Mississippi State University
, Mississippi State, MS 39762
Laalitha Liyanage
Department of Physics and Astronomy, and Center for Advanced Vehicular Systems,
Mississippi State University
, Mississippi State, MS 39762J. Eng. Mater. Technol. Oct 2009, 131(4): 041210 (9 pages)
Published Online: September 1, 2009
Article history
Received:
March 10, 2009
Revised:
June 19, 2009
Published:
September 1, 2009
Citation
Kim, S., Horstemeyer, M. F., Baskes, M. I., Rais-Rohani, M., Kim, S., Jelinek, B., Houze, J., Moitra, A., and Liyanage, L. (September 1, 2009). "Semi-Empirical Potential Methods for Atomistic Simulations of Metals and Their Construction Procedures." ASME. J. Eng. Mater. Technol. October 2009; 131(4): 041210. https://doi.org/10.1115/1.3183784
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