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EAM_MagneticCubic__MD_620624592962_002

Title
A single sentence description.
EAM potential for magnetic bcc metals with cubic spline interpolation v002
Description EAM magnetic potential formalism for bcc metals, with cubic splines for pairwise repulsive part and embedded atom pair density. Generalized to be used with two different functional forms for embedding function. For studying atomic defects at moderate temperatures. Also includes option to read in short range Biersack-Ziegler Coloumb potential and associated interpolating function to link to outer EAM part - useful for cascade simulations.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor markgilbert
Maintainer markgilbert
Creator Mark R. Gilbert
Publication Year 2018
Item Citation

This Model Driver originally published in [1-3] is archived in OpenKIM [4-6].

[1] Dudarev SL, Derlet PM. A ’magnetic’ interatomic potential for molecular dynamics simulations. Journal of Physics: Condensed Matter. 2005;17(44):7097–118. doi:10.1088/0953-8984/17/44/003

[2] Dudarev SL, Derlet PM. Erratum: A ’magnetic’ interatomic potential for molecular dynamics simulations. Journal of Physics: Condensed Matter. 2007;19(23):239001. doi:10.1088/0953-8984/19/23/239001

[3] Mendelev MI, Han S, Srolovitz DJ, Ackland GJ, Sun DY, Asta M. Development of new interatomic potentials appropriate for crystalline and liquid iron. Philosophical Magazine. 2003;83(35):3977–94. doi:10.1080/14786430310001613264

[4] EAM potential for magnetic bcc metals with cubic spline interpolation v002. OpenKIM; 2018. doi:10.25950/9776664f

[5] 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

[6] 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.
Funding Not available
Short KIM ID
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MD_620624592962_002
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
EAM_MagneticCubic__MD_620624592962_002
DOI 10.25950/9776664f
https://doi.org/10.25950/9776664f
https://search.datacite.org/works/10.25950/9776664f
KIM Item TypeModel Driver
KIM API Version2.0
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Fortran
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