Towards Quantum Geophysics: Deductive Molecular Mechanics of High- and Low-Pressure Silica Polymorphsстатья
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Дата последнего поиска статьи во внешних источниках: 20 февраля 2024 г.
Аннотация:In the present paper we apply an analytical approach based on the (Quantum) Deductive Molecular Mechanical (DMM) to the prinicipal component of upper and middle Earth crust — silica (SiO2) to study its polymorphs, trying to cover different coordination patterns occurring, respectively at ambient and somewhat higher pressures. Some characteristic structure features of either family of polymorphs are reproduced with a reasonable precision within a very simple physically sensible model. Specifically, the microscopic nature of instability of the low-pressure phases towards Si-O-Si bending is reveales eventually paving a way towards understanding the entire field of “tetrahedral” polymorphs. As for higher-pressure “octahedral” polymorphs, some “proof-of-concept” estimates are performed, showing a perpspective way of extending DMM technic towards higher pressures in a more numerical than analytical fashion.