caa a22 4500 463217055 CHVBK 20180405153200.0 cr unu---uuuuu 170326e20070101xx s 000 0 eng 10.1007/s00269-006-0125-7 doi (NATIONALLICENCE)springer-10.1007/s00269-006-0125-7 Minerals at high pressure. Mechanics of compression from quantum mechanical calculations in a case study: the beryl (Al4Be6Si12O36) [Elektronische Daten] [Mauro Prencipe, Fabrizio Nestola] The Bader topological analysis has been applied to ab initio computed electron densities of beryl, in order to clarify its mechanism of compression. Full structural optimization and total energy (E) calculations were performed at different cell volumes (V c). The pressure at each volume and the equation of state were estimated from the first and second derivatives of the resultant E(V c) curve. The total (negative) potential energy of the crystal, sum of both attractive and repulsive electrostatic terms, was found to systematically decrease (i.e., it moved to more negative values) up to the highest pressure considered (28.4GPa), indicating that interelectronic and internuclear repulsions are not the only terms controlling the compressibility, at least in the pressure range investigated. Electronic kinetic energy increases as the cell volume is reduced, leading to a parallel increase of the total energy. Both structure at equilibrium and compressibility are therefore due to the balance between the opposing kinetic and potential energy terms. The Bader theory has been used to identify the topological atoms within the structure and to calculate their properties, with particular attention to the forces driving the structural relaxation at high pressure. On a qualitative basis, the obtained results are expected to be transferable to the discussion of compressibility of other mineral phases. Springer-Verlag, 2006 Beryl nationallicence High pressure nationallicence Quantum-mechanical calculation nationallicence Electron density nationallicence Bader theory nationallicence Prencipe Mauro Dipartimento di Scienze Mineralogiche e Petrologiche, Università di Torino, Via Valperga Caluso 35, 10125, Turin, Italy aut Nestola Fabrizio Dipartimento di Mineralogia e Petrologia, Università di Padova, Corso Garibaldi 37, 35137, Padua, Italy aut Physics and Chemistry of Minerals Springer-Verlag 34/1(2007-01-01), 37-52 0342-1791 34:1<37 2007 34 269 https://doi.org/10.1007/s00269-006-0125-7 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s00269-006-0125-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Prencipe Mauro Dipartimento di Scienze Mineralogiche e Petrologiche, Università di Torino, Via Valperga Caluso 35, 10125, Turin, Italy aut NATIONALLICENCE 700 1- Nestola Fabrizio Dipartimento di Mineralogia e Petrologia, Università di Padova, Corso Garibaldi 37, 35137, Padua, Italy aut NATIONALLICENCE 773 0- Physics and Chemistry of Minerals Springer-Verlag 34/1(2007-01-01), 37-52 0342-1791 34:1<37 2007 34 269 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer