Ändra sökning
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Continuum-molecular modelling of graphene
Högskolan i Borås, Institutionen Ingenjörshögskolan.
Högskolan i Borås, Institutionen Ingenjörshögskolan.
2012 (Engelska)Ingår i: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 53, nr 1, s. 37-43Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

membranes using a hierarchical modeling strategy to bridge the scales required to describe and understand the material. Quantum Mechanical (QM) and optimized Molecular Mechanical (MM) models are used to describe details on the nanoscale, while a multiscale continuum mechanical method is used to model the graphene response at the device or micrometer scale. The complete method is obtained on the basis of the Cauchy Born Rule (CBR), where the continuum model is coupled to the atomic field via the CBR and a local discrete fluctuation field. The MM method, often used to model carbon structures, involves the Tersoff--Brenner (TB) potential; however, when applying this potential to graphene with standard parameters one obtains material stress behavior much weaker than experiments. On the other hand, the more fundamental Hartree Fock and Density Functional Theory (DFT) methods are computationally too expensive and very limited in terms of their applicability to model the geometric scale at the device level. In this contribution a simple calibration of some of the TB parameters is proposed in order to reproduce the results obtained from QM calculations. Subsequently, the fine-tuned TB--potential is used for the multiscale modeling of a nano indentation sample, where experimental data are available. Effects of the mechanical response due the calibration are demonstrated.

Ort, förlag, år, upplaga, sidor
Elsevier BV , 2012. Vol. 53, nr 1, s. 37-43
Nyckelord [en]
graphene, mechanical properties, multiscale modelling
Nyckelord [sv]
Energi och material
Nationell ämneskategori
Materialkemi Kemiska processer
Identifikatorer
URN: urn:nbn:se:hb:diva-1272DOI: 10.1016/j.commatsci.2011.09.018ISI: 000300722900007Lokalt ID: 2320/10746OAI: oai:DiVA.org:hb-1272DiVA, id: diva2:869296
Tillgänglig från: 2015-11-13 Skapad: 2015-11-13 Senast uppdaterad: 2017-10-25Bibliografiskt granskad

Open Access i DiVA

Fulltext saknas i DiVA

Övriga länkar

Förlagets fulltext

Personposter BETA

Bazooyar, FaranakBolton, Kim

Sök vidare i DiVA

Av författaren/redaktören
Bazooyar, FaranakBolton, Kim
Av organisationen
Institutionen Ingenjörshögskolan
I samma tidskrift
Computational materials science
MaterialkemiKemiska processer

Sök vidare utanför DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetricpoäng

doi
urn-nbn
Totalt: 124 träffar
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf