Anisotropy and directional elastic behavior data obtained from the second-order elastic constants of portlandite Ca(OH)2 and brucite Mg(OH)2

Abstract

This article reports data on the anisotropy and directional elastic behavior, namely Young׳s modulus E, linear compressibility β, shear modulus μ, Poisson׳s ratio ν and wave velocities Vs1, Vs2 and Vp, of brucite (magnesium hydroxide, Mg(OH)2) and portlandite (calcium hydroxide, Ca(OH)2), calculated from their second order elastic constants at different hydrostatic compressions (Ulian and Valdrè, in press). The dataset has been obtained by ab initio quantum mechanical means, by employing density functional theory methods, in particular the B3LYP hybrid functional, all-electron Gaussian-type orbitals basis sets and a correction to take into account the effects of dispersive forces.