Abstract
The technique of calculating lattice dissociation energies using static, minimum lattice energy, ionic models has been extended to allow for multiple occupancy of the ionic sites. A particular lattice site can have a fraction x of an ionic species A and a fraction y of an ionic species B, where the position of each can be relaxed separately along with the unit cell dimensions until an equilibrium is reached. Various degrees of long and short range order can be modelled. This technique has been applied to the mineral sillimanite, Al2SiO5, to calculate the effect on the lattice energy of (Al, Si) ordering over the tetrahedral sites. It is found using this method that (Al, Si) ordering with space group Pbmn stabilizes the material by 29.25 kcal/mol (Aliv-O-Aliv), with respect to the completely disordered material.
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References
Angel R, Prewitt C (1987) The incommensurate structure of mullite by Patterson synthesis Acta Crystallogr B 43:116–126
Catlow CRA (1987) Computational techniques and simulation of crystal structures. In: Cheetham AK, Day P (eds.) Solid State Chemistry techniques Oxford University Press. Chapter 7:231–278
Catlow CRA, Mackrodt WC (1982) Computer Simulation of Solids. In: Catlow CRA, Mackrodt WC (eds.), Lecture Notes in Physics 166. Springer Berlin, Heidelberg, New York
DeJong BHWB, Brown GE (1980) Polymerization of silicate and aluminate tetrahedra in glasses, melts and aqueous solutions I. Electronic structure of H6Si2O7, H6AlSiO 1−7 and H6A12O 2−7 . Geochim Cosmochim Acta 44:491–511
Leslie M (1984) Daresbury Laboratory Internal Report DL/SCI/ TM36T
Lewis GV (1985) Interatomic potentials: derivation of parameters for binary oxides and their use in tenary oxides. Physica B 131:114
Lewis GV, Catlow CRA (1985) Potential models for ionic oxides. J Phys C 18:1149–1161
Navrotsky A, Peraudeau G, McMillan P, Coutures JP (1982) A thermodynamical study of glasses and crystals along the joins silica-calcium aluminate and silica-sodium aluminate. Geochim Cosmochim Acta 46:2039–2047
Post JE, Burnham CW (1987) Structure-energy calculations on low and high albite, Am Mineral 72:507–514
Putnis A, Angel R (1985) Al, Si ordering in cordierite using magic angle spinning NMR. Phys Chem Minerals 12:217–222
Sanders MJ, Leslie M, Catlow CRA (1984) Interatomic potentials for SiO2. J Chem Soc Chem Commun 1271–1273
Winter JK, Ghose S (1979) Thermal expansion and high-temperature crystal chemistry of the Al2SiO5 polymorphs. Am Mineral 64:573–586
Ziman JM (1972) Principles of the theory of solids. Chapter 2 p 39. Cambridge University Press
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Jones, I.L., Heine, V., Leslie, M. et al. A new approach to simulating disorder in crystals. Phys Chem Minerals 17, 238–245 (1990). https://doi.org/10.1007/BF00201455
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DOI: https://doi.org/10.1007/BF00201455