Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations

The two most common polymorphs in industrial alite, $M_1$ and $M_3$, were characterized at the molecular scale. Different methods employed discussed to assess mechanical properties specific heat of both polymorphs. calculated homogenized elastic moduli found good agreement with experimental measurements. A comparative analysis spacial Young's modulus reveal isotropic anisotropic distribution for $M_3$ respectively. more compressive strength is also reported when compared polymorph. Cleavage energies computation allowed proposed equilibrium shapes polymorph, significant differences. While lowest cleavage along (100) (001) polymorphs, constructed crystal possesses 3 independent facets, against seven