SwePub
Sök i SwePub databas

  Utökad sökning

Träfflista för sökning "L773:9780735417663 "

Sökning: L773:9780735417663

  • Resultat 1-2 av 2
Sortera/gruppera träfflistan
   
NumreringReferensOmslagsbildHitta
1.
  • Abrikosov, Alexei I., et al. (författare)
  • Multiscale study of crystal and electronic structure of Al defects in concrete
  • 2018
  • Ingår i: International Conference of Computational Methods in Sciences and Engineering 2018, ICCMSE 2018. - : Author(s). - 9780735417663 ; 2040
  • Konferensbidrag (refereegranskat)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.
  •  
2.
  • Korzhavyi, Pavel A., 1966-, et al. (författare)
  • Exploring configurational degrees of freedom in disordered solids
  • 2018
  • Ingår i: International Conference of Computational Methods in Sciences and Engineering 2018 (ICCMSE 2018). - : American Institute of Physics (AIP). - 9780735417663
  • Konferensbidrag (refereegranskat)abstract
    • Recent computational modeling studies of configurational degrees of freedom in oxide-hydroxides of aluminum and copper are reviewed. Density functional theory calculations are employed to investigate the effect of hydrogen on the structural stability of gamma-alumina and to explore the configurational space of cuprous hydroxide CuOH. Free energy modeling, taking into account configurational and vibrational degrees of freedom, shows that the studied hydrogenated oxides of aluminum and copper are metastable compounds, whereas the respective oxides are thermodynamically stable phases. Selected structural and optical properties of the studied compounds, evaluated using a hybrid functional approach, are reported and compared with available experimental data.
  •  
Skapa referenser, mejla, bekava och länka
  • Resultat 1-2 av 2

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.

 
pil uppåt Stäng

Kopiera och spara länken för att återkomma till aktuell vy