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A computational study of order-disorder phenomena in Mg2TiO4 spinel (qandilite) by E. J. Palin; A. M. Walker; R. J. Harrison is a Earth and Planetary Sciences article available to read on EtoBox.
What is A computational study of order-disorder phenomena in Mg2TiO4 spinel (qandilite) about?
## introduction Spinels are important accessory minerals in a wide variety of igneous and metamorphic rocks in the crust and upper mantle. In the spinel structure, there is a three-dimensional array of pseudocubic-close-packed O atoms, with cations occupying half of the octahedral interstices and one-eighth of the tetrahedral interstices. The general formula for a spinel oxide is AB 2 O 4 , and the cation distribution for a given spinel can vary as a function of temperature, with the two limits being a normal spinel, [4] A [6] B 2 O 4 , and an inverse spinel, [4] B [6] (AB)O 4 . The cation distribution can be described by the inversion parameter, x, which is defined as the fraction of B cations on tetrahedral sites. Normal spinels therefore have x = 0, inverse spinels have x = 1, and spinels with a random distribution of cations have x = 2/3. Alternatively, a thermodynamic order parameter, Q, may be defined as 1 -3x/2, such that Q = 1 for a normal spinel, Q = -0.5 for an inverse spinel, and Q = 0 for a random configuration. An order-parameter based formalism (e.g., Carpenter et al. 1994; Carpenter and Salje 1994) facilitates the consideration of cases in which there may be coupling
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- Author
- E. J. Palin; A. M. Walker; R. J. Harrison
- Publisher
- Mineralogical Society of America
- Published
- 2008
- Language
- EN
- Field
- Earth and Planetary Sciences (Physical Sciences)