Molecular deformation response of portlandite under compressive loading

PK Sarkar and N Mitra, CONSTRUCTION AND BUILDING MATERIALS, 274, 122020 (2021).

DOI: 10.1016/j.conbuildmat.2020.122020

Portlandite is an important naturally available mineral and also an important component of hydrated cement. The mineral is subjected to uniaxial, equi-biaxial, equi-triaxial compressive loading at molecular level. Changes in the stress-strain plots for different types of compressive loading have been presented in this manuscript along with explanations from deformations of the molecular structure. Changes in bond order and partial atomic charges have also been calculated and related to the stress-strain curves observed for different compressive loading situations. It should be noted that this change in partial atomic charges have not been highlighted for the reactive potentials in any previous publications. (C) 2020 Elsevier Ltd. All rights reserved.

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