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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
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none
Contributor Ryan
Maintainer Ryan
Author Ryan S. Elliott
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Guthikonda VS, Elliott RS (2009) An effective interaction potential model for the shape memory alloy AuCd. Continuum Mechanics and Thermodynamics 21(4):269–295. doi:10.1007/s00161-009-0109-1

Guthikonda VS, Elliott RS (2011) Erratum to: An effective interaction potential model for the shape memory alloy AuCd. Continuum Mechanics and Thermodynamics 23(2):177–183. doi:10.1007/s00161-010-0169-2

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
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MD_429561112321_002
Extended KIM ID
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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)
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100.00% C
Previous Version Morse_EIP__MD_429561112321_001



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