| 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 S. Elliott |
| Maintainer |
Ryan S. Elliott |
| Developer |
Venkata Suresh Guthikonda Ryan S. Elliott |
| Published on KIM | 2018 |
| How to Cite |
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] Guthikonda VS, Elliott RS. 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://commons.datacite.org/doi.org/10.25950/5546dcdc |
| 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% C |
| Previous Version | Morse_EIP__MD_429561112321_001 |
| Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 |
| Morse_EIP__MD_429561112321_002.txz | Tar+XZ | Linux and OS X archive |
| Morse_EIP__MD_429561112321_002.zip | Zip | Windows archive |