From HADES to PARADISE - Atomistic simulation of defects in minerals

Stephen C. Parker, David J. Cooke, Sebastien Kerisit, Arnaud S. Marmier, Sarah L. Taylor, Stuart N. Taylor

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Abstract

The development of the HADES code by Michael Norgett in the 1970s enabled, for the first time, the routine simulation of point defects in inorganic solids at the atomic scale. Using examples from current research we illustrate how the scope and applications of atomistic simulations have widened with time and yet still follow an approach readily identifiable with this early work. Firstly we discuss 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 show that the size of the impurities has a considerable effect on the magnitude of the segregation energy. We then extend these simulations to investigate the effect of the concentration of the impurities at the surface on the segregation process using a supercell approach. We consider next the effect of segregation to stepped surfaces illustrating this with recent work on segregation of La3+ to CaF 2 surfaces, which show enhanced segregation to step edges. We discuss next the application of lattice dynamics to modelling point defects in complex oxide materials by applying this to the study of hydrogen incorporation into β-Mg2SiO4. Finally our attention is turned to a method for considering the surface energy of physically defective surfaces and we illustrate its approach by considering the low index surfaces of α-Al2O3.

Original languageEnglish
Pages (from-to)S2735-S2749
Number of pages15
JournalJournal of Physics Condensed Matter
Volume16
Issue number27
Early online date25 Jun 2004
DOIs
Publication statusPublished - 14 Jul 2004
Externally publishedYes

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Parker, S. C., Cooke, D. J., Kerisit, S., Marmier, A. S., Taylor, S. L., & Taylor, S. N. (2004). From HADES to PARADISE - Atomistic simulation of defects in minerals. Journal of Physics Condensed Matter, 16(27), S2735-S2749. https://doi.org/10.1088/0953-8984/16/27/010