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

• 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.

Subject headings

NATURVETENSKAP  -- Kemi -- Materialkemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Materials Chemistry (hsv//eng)

Keyword

C-A-S-H

defects

Multiscale approach

ReaxFF

Publication and Content Type

kon (subject category)

ref (subject category)