Abstract
AbstractA multiscale framework is presented for the development of continuum models for 2D materials. The framework consists of four steps. First the 2D material is studied by performing a set of Density Functional Theory (DFT) simulations. A continuum model consistent with the material properties is then developed. The continuum model is calibrated based on the generated DFT data. Finally, the model is validated from new DFT data. The generation of DFT results and the calibration of the continuum model are discussed in this paper and a numerical example of a pressurized square phosphorus sheet is presented. The framework has previously been applied to graphene and single layer blue phosphorus.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
