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.
- Standort
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Deutsche Nationalbibliothek Frankfurt am Main
- Umfang
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Online-Ressource
- Sprache
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Englisch
- Erschienen in
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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)
- Urheber
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Shirazian, Farzad
Hu, Ming
Sauer, Roger A.
- DOI
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10.1002/pamm.201900486
- URN
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urn:nbn:de:101:1-2022072208275344553826
- Rechteinformation
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Letzte Aktualisierung
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15.08.2025, 07:37 MESZ
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Beteiligte
- Shirazian, Farzad
- Hu, Ming
- Sauer, Roger A.
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