Assessing Thermochemical Properties of Materials through Ab initio Quantum-mechanical Methods: The Case of α-Al2O3
dc.contributor.author | Erba, A. | |
dc.contributor.author | Maul, J. | |
dc.contributor.author | Demichelis, Raffaella | |
dc.contributor.author | Dovesi, R. | |
dc.date.accessioned | 2017-01-30T12:46:08Z | |
dc.date.available | 2017-01-30T12:46:08Z | |
dc.date.created | 2015-07-29T20:01:01Z | |
dc.date.issued | 2015 | |
dc.identifier.citation | Erba, A. and Maul, J. and Demichelis, R. and Dovesi, R. 2015. Assessing Thermochemical Properties of Materials through Ab initio Quantum-mechanical Methods: The Case of α-Al2O3. Physical Chemistry Chemical Physics. 17 (17): pp. 11670-11677. | |
dc.identifier.uri | http://hdl.handle.net/20.500.11937/24986 | |
dc.identifier.doi | 10.1039/c5cp01537e | |
dc.description.abstract |
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. Thermodynamic properties are treated both within and beyond the harmonic approximation to the lattice potential. In particular, a recent implementation of the quasi-harmonic approximation, in the Crystal program, is here shown to provide a reliable description of the thermal expansion coefficient, entropy, constant-volume and constant-pressure specific heats, and temperature dependence of the bulk modulus, nearly up to the corundum melting temperature. This is a remarkable outcome suggesting α-Al2O3 to be an almost perfect quasi-harmonic crystal. The effect of using different computational parameters and DFT functionals belonging to different levels of approximations on the accuracy of the thermal properties is tested, providing a reference for further studies involving alumina polymorphs and, more generally, quasi-ionic minerals. | |
dc.publisher | R S C Publications | |
dc.title | Assessing Thermochemical Properties of Materials through Ab initio Quantum-mechanical Methods: The Case of α-Al2O3 | |
dc.type | Journal Article | |
dcterms.source.volume | 17 | |
dcterms.source.startPage | 11670 | |
dcterms.source.endPage | 11677 | |
dcterms.source.issn | 1463-9076 | |
dcterms.source.title | Physical Chemistry Chemical Physics | |
curtin.department | Nanochemistry Research Institute | |
curtin.accessStatus | Open access |