Minerals at high pressure. Mechanics of compression from quantum mechanical calculations in a case study: the beryl (Al4Be6Si12O36)
Source abstract
Abstract
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 (Vc). The pressure at each volume and the equation of state were estimated from the first and second derivatives of the resultant E(Vc) 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 (28.4 GPa), 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.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Mineralogy and Gemology Studies · High-pressure geophysics and materials · Glass properties and applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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