Jump to: Files | Wiki

LatticeConstant2DHexagonalEnergy__TD_034540307932_002

Title
A single sentence description.
Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002
Description Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor ilia
Maintainer ilia
Creator Ilia Nikiforov
Publication Year 2019
Item Citation

This Test Driver is archived in OpenKIM [1-3].

[1] Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002. OpenKIM; 2019. doi:10.25950/dd36239b

[2] 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

[3] 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.
TD_034540307932_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.
LatticeConstant2DHexagonalEnergy__TD_034540307932_002
DOI 10.25950/dd36239b
https://doi.org/10.25950/dd36239b
https://search.datacite.org/works/10.25950/dd36239b
KIM Item TypeTest Driver
Properties
Properties as defined in kimspec.edn.
KIM API Version2.0
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Shell
Previous Version LatticeConstant2DHexagonalEnergy__TD_034540307932_001


Wiki

Wiki is ready to accept new content.

Login to edit Wiki content