Title : Development of a ReaxFF reactive force field for ettringite and study of its mechanical failure modes from reactive dynamics simulations.

Pub. Date : 2012 Apr 19

PMID : 22413941






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1 To characterize the atomistic failure modes of ettringite, we performed stress-strain simulations to find that Ca-O bonds are responsible for failure of the calcium sulfate and tricalcium aluminate (C3A) column in ettringite during uniaxial compression and tension and that hydrogen bond re-formation during compression induces an increase in plastic strain beyond the material"s stress-strain proportionality limit. Hydrogen complement C3 Homo sapiens