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The Earth as a multiscale quantum-mechanical system.

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Title: The Earth as a multiscale quantum-mechanical system.
Authors: Richet, Pascal1 richet@ipgp.fr, Ottonello, Giulio2
Source: Comptes Rendus Géoscience. Nov2014, Vol. 346 Issue 11/12, p317-325. 9p.
Subjects: Quantum mechanics, Silicon diodes, Chemical bonds, Noble gases, Molecular orbitals, Internal structure of the Earth
Abstract: Major features of the Earth's structure and dynamics originate in the contrast between the rigidity of Si O bonds and the softness of Si O Si linkages. Because this contrast results from orbital hybridization, a real understanding of bonding relies on ab initio quantum-mechanical principles. As investigated with first-principles interatomic potentials, the α–β transitions of SiO 2 polymorphs illustrate how soft Si O Si linkages give rise to dynamical structures at rather low temperatures and yield the low melting temperatures of SiO 2 -rich minerals that are at the roots of SiO 2 enrichment in magmatic differentiation. The increasing concentration of alkalis throughout this process is another aspect that must also be studied in terms of molecular orbitals in relation with the presence of aluminum in tetrahedral coordination. Finally, calculations of noble gas solubility show that some important features can be treated with “hybrid” calculations when, in addition to quantum-mechanical effects, the energy needed to create a cavity in the silicate melt is dealt with in a classical manner. [ABSTRACT FROM AUTHOR]
Copyright of Comptes Rendus Géoscience is the property of Academie des Science, Centre Mersenne and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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PubType: Academic Journal
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  Data: The Earth as a multiscale quantum-mechanical system.
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  Data: <searchLink fieldCode="AR" term="%22Richet%2C+Pascal%22">Richet, Pascal</searchLink><relatesTo>1</relatesTo><i> richet@ipgp.fr</i><br /><searchLink fieldCode="AR" term="%22Ottonello%2C+Giulio%22">Ottonello, Giulio</searchLink><relatesTo>2</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Comptes+Rendus+Géoscience%22">Comptes Rendus Géoscience</searchLink>. Nov2014, Vol. 346 Issue 11/12, p317-325. 9p.
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  Data: <searchLink fieldCode="DE" term="%22Quantum+mechanics%22">Quantum mechanics</searchLink><br /><searchLink fieldCode="DE" term="%22Silicon+diodes%22">Silicon diodes</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+bonds%22">Chemical bonds</searchLink><br /><searchLink fieldCode="DE" term="%22Noble+gases%22">Noble gases</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+orbitals%22">Molecular orbitals</searchLink><br /><searchLink fieldCode="DE" term="%22Internal+structure+of+the+Earth%22">Internal structure of the Earth</searchLink>
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  Data: Major features of the Earth's structure and dynamics originate in the contrast between the rigidity of Si O bonds and the softness of Si O Si linkages. Because this contrast results from orbital hybridization, a real understanding of bonding relies on ab initio quantum-mechanical principles. As investigated with first-principles interatomic potentials, the α–β transitions of SiO 2 polymorphs illustrate how soft Si O Si linkages give rise to dynamical structures at rather low temperatures and yield the low melting temperatures of SiO 2 -rich minerals that are at the roots of SiO 2 enrichment in magmatic differentiation. The increasing concentration of alkalis throughout this process is another aspect that must also be studied in terms of molecular orbitals in relation with the presence of aluminum in tetrahedral coordination. Finally, calculations of noble gas solubility show that some important features can be treated with “hybrid” calculations when, in addition to quantum-mechanical effects, the energy needed to create a cavity in the silicate melt is dealt with in a classical manner. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
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  Data: <i>Copyright of Comptes Rendus Géoscience is the property of Academie des Science, Centre Mersenne and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1016/j.crte.2014.09.003
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      – Code: eng
        Text: English
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        PageCount: 9
        StartPage: 317
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      – SubjectFull: Quantum mechanics
        Type: general
      – SubjectFull: Silicon diodes
        Type: general
      – SubjectFull: Chemical bonds
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      – SubjectFull: Noble gases
        Type: general
      – SubjectFull: Molecular orbitals
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      – SubjectFull: Internal structure of the Earth
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              Text: Nov2014
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