| Title
A single sentence description.
|
Efficient multi-species Lennard-Jones model with truncated or shifted cutoff v003 |
|---|---|
| Description | This is a driver, tuned for efficiency, for the Lennard-Jones (LJ) 6-12 pair potential model. It supports the option to be truncated to have zero energy above a specified cutoff radius or shifted to have a continuous energy at the cutoff radius. The driver is capable of supporting multiple species interactions. If only "like-like" interactions are specified then the driver use the Lorentz-Berthelot mixing rules to generate the unlike interaction parameters. See the README file for details. Version 002 fixes the unit conversion for the cutoffs and sigma values. |
| 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 |
| Implementer | Ryan S. Elliott |
| Developer | John Lennard-Jones |
| Published on KIM | 2018 |
| How to Cite |
This Model Driver originally published in [1-3] is archived in OpenKIM [4-6]. [1] Jones JE. On the Determination of Molecular Fields. I. From the Variation of the Viscosity of a Gas with Temperature. Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences. 1924;106(738):441–62. doi:10.1098/rspa.1924.0081 [2] Jones JE. On the Determination of Molecular Fields. II. From the Equation of State of a Gas. Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences. 1924;106(738):463–77. doi:10.1098/rspa.1924.0082 [3] Lennard-Jones JE. On the Forces between Atoms and Ions. Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences. 1925;109(752):584–497. doi:10.1098/rspa.1925.0147 [4] Elliott RS, Lennard-Jones J. Efficient multi-species Lennard-Jones model with truncated or shifted cutoff v003. OpenKIM; 2018. doi:10.25950/ac258694 [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_414112407348_003 |
| 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.
| LJ__MD_414112407348_003 |
| DOI |
10.25950/ac258694 https://doi.org/10.25950/ac258694 https://commons.datacite.org/doi.org/10.25950/ac258694 |
| 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.
| 97.33% C++ 2.67% Shell |
| Previous Version | LJ__MD_414112407348_002 |
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 |
| LJ__MD_414112407348_003.txz | Tar+XZ | Linux and OS X archive |
| LJ__MD_414112407348_003.zip | Zip | Windows archive |
The Tunable Intrinsic Ductility Potential (TIDP) of Rajan, Warner and Curtin is based on standard Morse potential. The ductility is tuned by altering the tail of \(\varphi(r)\) while leaving the energy well unchanged. The functional form is
\[\varphi(r)= \begin{cases} (1-\exp[-\alpha(r-1)])^2-1 & r \le r_1 \\ A_1 r^3 + B_1 r^2 + C_1 r + D_1 & r_1 < r \le r_2 \\ A_2 r^3 + B_2 r^2 + C_2 r + D_2 & r_2 < r \le r_3 \\ 0 & r_3 < r \end{cases}\]The TIDP model has 12 parameters:
\[\alpha, \quad r_1, \quad r_2, \quad r_3, \quad A_1, \quad B_1, \quad C_1, \quad D_1, \quad A_2, \quad B_2, \quad C_2, \quad D_2.\]