Computer simulation is used to investigate the short range ordering around an isolated oxygen vacancy in sillimanite. The static lattice energy with the use of empirical potentials is calculated, for different A1/Si distributions around a vacancy in a supercell of sillimanite. A parametrisation of t
Order disorder in sillimanite
β Scribed by S. K. Saxena
- Book ID
- 104745338
- Publisher
- Springer
- Year
- 1974
- Tongue
- English
- Weight
- 335 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0010-7999
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β¦ Synopsis
Ala+--Si 4+ disordering in sfllimanite cannot be considered as ideal mixing on tetrahedral sites. Ideal free energy of mixing in sillimanite corresponding to slight disordering results in changing the kyanite-sillimanite phase equilibrium boundary by impossible magnitude. A regular solution model for the sites yields the following expression for the free energy of mixing: ~ = w {(xAI.~ 1 )2 + (xA:.~ ~)2 } + RT in XA:.T 1 XAI.~2.
Calculations using the phase equilibrium data show that even small disequilibrium in intracrystalline distribution results in significant change in pressure of the kyanite-sillimanite "equilibrium". If information on interaction energies such as W is not available for disordering silicates, it is not advisable to use the ideal configurational entropy in calculations of phase equilibria.
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