What is it about?
Compressibility of crystals is very often discussed within a classic framework which does consider atoms as rigid balls having no inner structure. This is one of a few theoretical studies where the quantum mechanical nature of the atoms, together with their structure, is taken into account to discuss how a crystal reacts to the application of an external stress.
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Why is it important?
The Bader theory (QTAIMC: Quantum Theory of Atoms In Molecules and Crystals) is used to discuss about forces on nuclei and various contributions to the total energy, along with their variations, when an external stress (pressure) is applied to a crystal. A physically sound quantum-mechanical framework, is at the base of the discussion, at variance with older (but still widely used) classical and possibly wrong and misleading models.
Read the Original
This page is a summary of: Minerals at high pressure. Mechanics of compression from quantum mechanical calculations in a case study: the beryl (Al4Be6Si12O36), Physics and Chemistry of Minerals, November 2006, Springer Science + Business Media,
DOI: 10.1007/s00269-006-0125-7.
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Resources
Topological analysis of the charge density of beryl
Bader topological analysis of the charge density of beryl, at zero external pressure. Bond features are discussed within the framework of the QTAIM theory of Bader.
Topological analysis of the charge density of spodumene
Bader topological analysis (within the QTAIM framework) of the charge density of spodumene
Impact of the Hamiltonian on the calculated charge density features
Impact of the Hamiltonian on the calculated charge density features evaluated through the Bader topological analysis, within the QTAIMC theory).
Chemical bond in crystals: the quantum view
Abstract of a talk given at the ECM24 meeting (Marrakech, 2007), discussing the model of chemical bond within crystals, in the framework of the Bader's QTAIMC theory.
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