On the development of continuum material models for 2D materials from Density Functional Theory data
Abstract: A 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.
- Location
-
Deutsche Nationalbibliothek Frankfurt am Main
- Extent
-
Online-Ressource
- Language
-
Englisch
- Bibliographic citation
-
On the development of continuum material models for 2D materials from Density Functional Theory data ; volume:19 ; number:1 ; year:2019 ; extent:2
Proceedings in applied mathematics and mechanics ; 19, Heft 1 (2019) (gesamt 2)
- Creator
-
Shirazian, Farzad
Hu, Ming
Sauer, Roger A.
- DOI
-
10.1002/pamm.201900486
- URN
-
urn:nbn:de:101:1-2022072208275344553826
- Rights
-
Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
-
15.08.2025, 7:37 AM CEST
Data provider
This object is provided by:
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Associated
- Shirazian, Farzad
- Hu, Ming
- Sauer, Roger A.
Other Objects (12)
3D continuum phonon model for group-IV 2D materials
Density functional and linear response studies of sp materials
Density-functional theory and beyond for organic electronic materials
Continuum mechanics and theory of materials
Continuum mechanics and theory of materials
Towards material modelling within continuum-atomistics
Blowing Ultrathin 2D Materials
Graphene and 2D materials
2D Material Optoelectronics for Information Functional Device Applications: Status and Challenges
Predicting mechanical and thermal properties of 2D materials using Molecular dynamics and ab initio simulations based on Density Functional Theory
Continuum limit of 2D fractional nonlinear Schrödinger equation
Prediction of Reduction Potentials of Copper Proteins with Continuum Electrostatics and Density Functional Theory
3D continuum phonon model for group-IV 2D materials
Density functional and linear response studies of sp materials
Density-functional theory and beyond for organic electronic materials
Continuum mechanics and theory of materials
Continuum mechanics and theory of materials
Towards material modelling within continuum-atomistics
Blowing Ultrathin 2D Materials
Graphene and 2D materials
2D Material Optoelectronics for Information Functional Device Applications: Status and Challenges
Predicting mechanical and thermal properties of 2D materials using Molecular dynamics and ab initio simulations based on Density Functional Theory
Continuum limit of 2D fractional nonlinear Schrödinger equation
Prediction of Reduction Potentials of Copper Proteins with Continuum Electrostatics and Density Functional Theory
3D continuum phonon model for group-IV 2D materials
Density functional and linear response studies of sp materials
Density-functional theory and beyond for organic electronic materials
Continuum mechanics and theory of materials
Continuum mechanics and theory of materials
Towards material modelling within continuum-atomistics
Blowing Ultrathin 2D Materials
Graphene and 2D materials
2D Material Optoelectronics for Information Functional Device Applications: Status and Challenges
Predicting mechanical and thermal properties of 2D materials using Molecular dynamics and ab initio simulations based on Density Functional Theory
Continuum limit of 2D fractional nonlinear Schrödinger equation