Abstract
This article provides a sequential calibration methodology for correlating the Modified Embedded Atom Method (MEAM) potential parameters to lower length scale calculation results or experimental data. We developed a graphical interactive MATLAB program called the MEAM Potential Calibration (MPC) tool that provides an interface with the large-scale atomistic/molecular massively parallel simulator. The MPC tool supports a rigorous yet fairly simple calibration methodology for determining the MEAM potential parameters. A pure aluminum system is used as an example to demonstrate the bridging methodology; however, the tool can be used for any material.
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References
J. Allison, M. Li, C. Wolverton, and X.M. Su, JOM 58 (11), 29 (2006).
M.F. Horstemeyer, Integrated Computational Materials Engineering (ICME) for Metals: Reinvigorating Engineering Design with Science (Hoboken, NJ: Wiley Press, 2012).
S. Groh, E.B. Marin, M.F. Horstemeyer, and H.M. Zbib, Int. J. Plast. 25, 1456 (2009).
M.I. Baskes, Phys. Rev. B 59, 2666 (1987).
M.I. Baskes, Phys. Rev. B 46, 2727 (1992).
M.S. Daw and M.I. Baskes, Phys. Rev. B 29, 6443 (1984).
M.S. Daw, S.M. Foiles, and M.I. Baskes, Mater. Sci. Rep. 9, 251 (1993).
S. Nouranian, M.A. Tschopp, S.R. Gwaltney, M.I. Baskes, and M.F. Horstemeyer, Phys. Chem. Chem. Phys. 16, 6233 (2014).
S.J. Plimpton, J. Comput. Phys. 117, 1 (1995).
S.G. Kim, M.F. Horstemeyer, M.I. Baskes, M. Rais-Rohani, S. Kim, B. Jelinek, J. Houze, A. Moitra, and L. Liyanage, J. Eng. Mater. Technol. 131, 041210 (2009).
M.A. Tschopp, K.N. Solanki, M.I. Baskes, F. Gao, X. Sun, and M.F. Horstemeyer, J. Nucl. Mater. 425, 22 (2012).
B. Jelinek, S. Groh, M.F. Horstemeyer, J. Houze, S.G. Kim, G.J. Wagner, A. Moitra, and M.I. Baskes, Phys. Rev. B 85, 245102 (2012).
J.H. Rose, J.R. Smith, F. Guinea, and J. Farrante, Phys. Rev. B 29, 2963 (1984).
Acknowledgements
The authors would like to acknowledge the Center for Advanced Vehicular Systems (CAVS) at Mississippi State University for support of this work.
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Horstemeyer, M.F., Hughes, J.M., Sukhija, N. et al. Hierarchical Bridging Between Ab Initio and Atomistic Level Computations: Calibrating the Modified Embedded Atom Method (MEAM) Potential (Part A). JOM 67, 143–147 (2015). https://doi.org/10.1007/s11837-014-1244-0
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DOI: https://doi.org/10.1007/s11837-014-1244-0