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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.
Contributor markgilbert
Maintainer markgilbert
Author Mark R. Gilbert
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Dudarev SL, Derlet PM (2005) A ’magnetic’ interatomic potential for molecular dynamics simulations. Journal of Physics: Condensed Matter 17(44):7097–7118. doi:10.1088/0953-8984/17/44/003

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

Mendelev MI, et al. (2003) Development of new interatomic potentials appropriate for crystalline and liquid iron. Philosophical Magazine 83(35):3977–3994. doi:10.1080/14786430310001613264

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Short KIM ID
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DOI 10.25950/9776664f
KIM Item TypeModel Driver
KIM API Version2.0
Programming Language(s)
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100.00% Fortran
Previous Version EAM_MagneticCubic__MD_620624592962_001


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