lnu.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Ab initio investigation of monoclinic phase stability and martensitic transformation in crystalline polyethylene
Malmö University ; Lund University.
Chalmers University of Technology.
Chalmers University of Technology.
Tetra Pak.
Show others and affiliations
2018 (English)In: Physical Review Materials, E-ISSN 2475-9953, Vol. 2, no 7, article id 075602Article in journal (Refereed) Published
Abstract [en]

We study the phase stability and martensitic transformation of orthorhombic and monoclimic polyethylene by means of density functional theory using the nonempirical consistent-exchange vdW-DF-cx functional [Phys. Rev. B 89, 035412 (2014)]. The results show that the orthorhombic phase is the most stable of the two. Owing to the occurrence of soft librational phonon modes, the monoclimic phase is predicted not to be stable at zero pressure and temperature, but becomes stable when subjected to compressive transverse deformations that pin the chains and prevent them from wiggling freely. This theoretical characterization, or prediction, is consistent with the fact that the monoclimic phase is only observed experimentally when the material is subjected to mechanical loading. Also, the estimated threshold energy for the combination of lattice deformation associated with the T1 and T2 transformation paths (between the orthorhombic and monoclimic phases) and chain shuffling is found to be sufficiently low for thermally activated back transformations to occur. Thus, our prediction is that the crystalline part can transform back from the monoclimc to the orthorhombic phase upon unloading and/or annealing, which is consistent with experimental observations. Finally, we observe how a combination of such phase transformations can lead to a fold-plane reorientation from {110} to {100} type in a single orthorhombic crystal.

Place, publisher, year, edition, pages
American Physical Society, 2018. Vol. 2, no 7, article id 075602
National Category
Biomaterials Science
Research subject
Technology (byts ev till Engineering)
Identifiers
URN: urn:nbn:se:lnu:diva-77005DOI: 10.1103/PhysRevMaterials.2.075602ISI: 000438044900003Scopus ID: 2-s2.0-85051639191OAI: oai:DiVA.org:lnu-77005DiVA, id: diva2:1235774
Available from: 2018-07-27 Created: 2018-07-27 Last updated: 2019-08-29Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records BETA

Kroon, Martin

Search in DiVA

By author/editor
Kroon, Martin
By organisation
Department of Mechanical Engineering
Biomaterials Science

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 28 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf