Abstract
The electrostatic contributions to the formation energies of Ti
n
O
2
n
─1
(4≼
n
≼ 9) have been obtained by calculating the electrostatic energy difference due to the introduction of crystallographic shear planes (c. s. p.) into rutile. Difference sums converge rapidly without the need for both real and reciprocal space summations. Short-range repulsive energy changes have also been estimated. Inclusion of elastic strain energy, required to expand the ideal c. s. structure to the observed cell parameters, and relaxation energy, released by the local displacements of individual atoms, allows the formation energies of Ti
n
O
2
n
─1
to be quantitatively assessed for the first time. Theoretical predictions for the internal energy are then compared with values deduced from thermogravimetric measurements.
Reference37 articles.
1. A nderson J . S. & B u rch R . 1971
2. A nderson J . S. & H y d e B. G. 1967
3. J. P h ys. Chem. Solids. 32 923. J. P hys. Chem. Solids. 28 1393.
4. J . Solid S t;Chem.,1970
5. A ndersson S. Collen B . K u y len stiern a U . & M agneli A. 1957 A cta chem. scand. 11 1641.
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