The Lattice Energy and Hydration Susceptibility of Doped MgO

MgO is routinely used as the basis for refractory materials, however, its susceptibility to hydration may result in dimensional instability and subsequent failure. The addition of boron has been shown to reduce th,e hydration susceptibility of MgO yet its dissolution into certain grades of steel may degrade their performance. In order to predict the efficacy of reducing hydration susceptibility by the incorporation of mono-, di-and tri-and quadravalent cations, the lattices of various cation-substituted systems were modeled. To more accurately simulate the substituted lattices, either cation or anion vacancies were incorporated to maintain electrical neutrality and all possible arrangements of defects in a 2x2x2 MgO supercell were investigated. Correlations were then made between the lattice energies of these systems and their susceptibility to hydration as reported in the literature. The results indicate the presence of higher charged cations tended to increase lattice stability while the cations with lower valency tended to have lower lattice energies. The relatively small body of experimental results available in the literature are consistent' with this study's results.