The formation energy of crystallographic shear planes in TinO2n-1
- 18 February 1981
- journal article
- Published by The Royal Society in Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences
- Vol. 375 (1760) , 105-125
- https://doi.org/10.1098/rspa.1981.0042
Abstract
The electrostatic contributions to the formation energies of TinO2n─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 TinO2n─1to be quantitatively assessed for the first time. Theoretical predictions for the internal energy are then compared with values deduced from thermogravimetric measurements.Keywords
This publication has 4 references indexed in Scilit:
- The energetics of ordering and formation of extended defect structuresAIP Conference Proceedings, 1979
- The elastic strain energy of crystallographic shear planes in reduced tungsten trioxidePhilosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences, 1977
- Continuous structure variation and rotating reciprocal lattices in the titanium–chromium oxidesActa Crystallographica Section A, 1974
- Phase Analysis Studies on the Titanium-Oxygen System.Acta Chemica Scandinavica, 1957