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EAM_Dynamo_MishinMehlPapaconstantopoulos_2001_Cu__MO_346334655118_005

Interatomic potential for Copper (Cu).
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Title
A single sentence description.
EAM potential (LAMMPS cubic hermite tabulation) for Cu developed by Mishin, Mehl and Papaconstantopoulos (2001) v005
Description
A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.
We evaluate the ability of the embedded-atom method (EAM) potentials and the tight-binding (TB) method to predict reliably energies and stability of nonequilibrium structures by taking Cu as a model material. Two EAM potentials are used here. One is constructed in this work by using more fitting parameters than usual and including ab initio energies in the fitting database. The other potential was constructed previously using a traditional scheme. Excellent agreement is observed between ab initio, TB, and EAM results for the energies and stability of several nonequilibrium structures of Cu, as well as for energies along deformation paths between different structures. We conclude that not only TB calculations but also EAM potentials can be suitable for simulations in which correct energies and stability of different atomic configurations are essential, at least for Cu. The bcc, simple cubic, and diamond structures of Cu were identified as elastically unstable, while some other structures (e.g., hcp and 9R) are metastable. As an application of this analysis, nonequilibrium structures of epitaxial Cu films on (001)-oriented fcc or bcc substrates are evaluated using a simple model and atomistic simulations with an EAM potential. In agreement with experimental data, the structure of the film can be either deformed fcc or deformed hcp. The bcc structure cannot be stabilized by epitaxial constraints.

Note that the Cu01.eam.alloy parameter file in this model was produced by Chandler Becker (NIST) on 4 February 2009 from files provided by the developer Yuri Mishin. This file is similar to the parameter file Cu_mishin1.eam.alloy distributed with the LAMMPS package but has a different number of points and some changes in precision.
Species
The supported atomic species.
Cu
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin NIST IPRP (http://www.ctcms.nist.gov/potentials/Cu.html)
Content Other Locations LAMMPS package 22-Sep-2017 (Cu_mishin1.eam.alloy). Note that this file has a different number of points than the parameter file used with the current model and differences due to precision.
Contributor Yuri Mishin
Maintainer Yuri Mishin
Developer Yuri Mishin
Papaconstantopoulos, D. A.
Mehl, M. J.
Arthur F. Voter
Joel D. Kress
Published on KIM 2018
How to Cite

This Model originally published in [1] is archived in OpenKIM [2-5].

[1] Mishin Y, Mehl MJ, Papaconstantopoulos DA, Voter AF, Kress JD. Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations. Physical Review B. 2001May;63(22):224106. doi:10.1103/PhysRevB.63.224106 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information.

[2] Mishin Y, Papaconstantopoulos DA, Mehl MJ, Voter AF, Kress JD. EAM potential (LAMMPS cubic hermite tabulation) for Cu developed by Mishin, Mehl and Papaconstantopoulos (2001) v005. OpenKIM; 2018. doi:10.25950/bbcadadf

[3] Foiles SM, Baskes MI, Daw MS, Plimpton SJ. EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005. OpenKIM; 2018. doi:10.25950/68defa36

[4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
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