By using examples taken from current research, it was shown how the applications of atomistic simulations had widened with time, but still followed approaches used in early work. First to be considered was the use of the Mott–Littleton methodology to study the segregation of various isovalent cations to the (00▪1) and (01▪2) surfaces of haematite (α-Fe2O3). The results showed that the size of the impurities had a considerable effect upon the magnitude of the segregation energy. These simulations were then extended to investigate the effect, of the concentration of impurities at the surface upon segregation, using a super-cell approach. Next to be considered was the effect of segregation to stepped surfaces, as in the segregation of La3+ to CaF2 surfaces; which exhibited enhanced segregation to step edges. The application of lattice dynamics to modelling point defects in complex oxide materials was considered by applying it to the study of H incorporation into β-Mg2SiO4. Finally, attention was turned to a method for considering the surface energy of physically defective surfaces; illustrated by considering the low-index surfaces of α-Al2O3.

From HADES to PARADISE - Atomistic Simulation of Defects in Minerals. S.C.Parker, D.J.Cooke, S.Kerisit, A.S.Marmier, S.L.Taylor, S.N.Taylor: Journal of Physics - Condensed Matter, 2004, 16[27], S2735-49