Assessing Thermochemical Properties of Materials through Ab initio Quantum-mechanical Methods: The Case of α-Al2O3
The thermochemical behavior of α-Al2O3 corundum in the whole temperature range 0–2317 K (melting point) and under pressures up to 12 GPa is predicted by applying ab initio methods based on the density functional theory (DFT), the use of a local basis set and periodic-boundary conditions. Thermodynam...
| Main Authors: | , , , |
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| Format: | Journal Article |
| Published: |
R S C Publications
2015
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| Online Access: | http://hdl.handle.net/20.500.11937/24986 |