Multiscale Study of Crystal and Electronic Structure of Al Defects in Concrete

AI Abrikosov and G Kovacevic and V Veryazov, INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2018 (ICCMSE-2018), 2040, 020007 (2018).

DOI: 10.1063/1.5079049

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.

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