Calculating Surface Energies of Lead Magnesium Niobate Using Density Functional Theory

摘要: Computations involving density functional theory have been performed on lead magnesium niobate (PMN) single crystal models in an effort to calculate their surface energies, which are believed play a role brittle fracture mechanisms. To establish credibility of this approach, test calculations were MgO and SiC models. The energy was determined be 1.2 J/m 2 , is close agreement with the experimental value. Similarly, value for SiC, 8.03 supported level confidence methodology. Surface energies calculated several simple perovskites PMN values suggest that changes A-site ion do not result any significant energies.