| 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 |
Mark R. Gilbert |
| Maintainer |
Mark R. Gilbert |
| Implementer | Mark R. Gilbert |
| Developer |
Peter Derlet Sergei Dudarev Mikhail I. Mendelev Seungwu Han David J. Srolovitz Graeme J. Ackland Deyan Sun Mark Asta |
| Published on KIM | 2018 |
| How to Cite |
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] Gilbert MR, Derlet P, Dudarev S, Mendelev MI, Han S, Srolovitz DJ, et al. 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
The unique KIM identifier code.
| 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://commons.datacite.org/doi.org/10.25950/9776664f |
| KIM Item Type | Model Driver |
| KIM API Version | 2.0 |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Fortran |
| Previous Version | EAM_MagneticCubic__MD_620624592962_001 |
| EAM_MagneticCubic__MD_620624592962_002.txz | Tar+XZ | Linux and OS X archive |
| EAM_MagneticCubic__MD_620624592962_002.zip | Zip | Windows archive |