Multiscale study of crystal and electronic structure of Al defects in concrete

Research output: Chapter in Book/Report/Conference proceedingPaper in conference proceeding

Abstract

Possible crystal structures of aluminium defects in concrete materials are tested with reactive force filed ReaxFF. The ongoing project includes further refinement of the structures by semiempirical and ab initio methods.

Details

Authors
Organisations
External organisations
  • Ruder Boskovic Institute
  • Lund University
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Materials Chemistry

Keywords

  • C-A-S-H, defects, Multiscale approach, ReaxFF
Original languageEnglish
Title of host publicationInternational Conference of Computational Methods in Sciences and Engineering 2018, ICCMSE 2018
EditorsTheodore E. Simos, Zacharoula Kalogiratou, Theodore Monovasilis, Theodore E. Simos, Theodore E. Simos
PublisherAmerican Institute of Physics (AIP)
Volume2040
ISBN (Electronic)9780735417663
Publication statusPublished - 2018 Nov 30
Publication categoryResearch
Peer-reviewedYes
EventInternational Conference of Computational Methods in Sciences and Engineering 2018, ICCMSE 2018 - Thessaloniki, Greece
Duration: 2018 Mar 142018 Mar 18

Conference

ConferenceInternational Conference of Computational Methods in Sciences and Engineering 2018, ICCMSE 2018
CountryGreece
CityThessaloniki
Period2018/03/142018/03/18