Jump to: Files | Wiki

Morse_EIP__MD_429561112321_002

Title
A single sentence description.
Model Driver for the temperature-dependent Morse pair potential shifted to zero energy at cutoff separation v002
Description This Model Driver implements the effective interatomic potential (EIP) based on the Morse functional form of Guthikonda and Elliott (2009). In an EIP the parameters are taken to be temperature-dependent so that the EIP represents the free energy of the system. The potential is shifted in energy so that it takes a value of zero at the cutoff separation. This version fixes a bug in the computation of temperture dependent parameters.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
none
Contributor Ryan
Maintainer Ryan
Creator Ryan S. Elliott
Publication Year 2018
Item Citation

This Model Driver originally published in [1-2] is archived in OpenKIM [3-5].

[1] Guthikonda VS, Elliott RS. An effective interaction potential model for the shape memory alloy AuCd. Continuum Mechanics and Thermodynamics. 2009Sep;21(4):269–95. doi:10.1007/s00161-009-0109-1

[2] Guthikonda VS, Elliott RS. Erratum to: An effective interaction potential model for the shape memory alloy AuCd. Continuum Mechanics and Thermodynamics. 2011Mar;23(2):177–83. doi:10.1007/s00161-010-0169-2

[3] Model Driver for the temperature-dependent Morse pair potential shifted to zero energy at cutoff separation v002. OpenKIM; 2018. doi:10.25950/5546dcdc

[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.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MD_429561112321_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.
Morse_EIP__MD_429561112321_002
DOI 10.25950/5546dcdc
https://doi.org/10.25950/5546dcdc
https://search.datacite.org/works/10.25950/5546dcdc
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% C
Previous Version Morse_EIP__MD_429561112321_001



Download

Morse_EIP__MD_429561112321_002.txz Tar+XZ Linux and OS X archive
Morse_EIP__MD_429561112321_002.zip Zip Windows archive

Wiki

Wiki is ready to accept new content.

Login to edit Wiki content