First-principles calculations of typical anisotropic cubic and hexagonal structures and homogenized moduli estimation based on the Y-parameter: Application to CaO, MgO, CH and Calcite CaCO3

Jia Fu; Fabrice Bernard; Siham Kamali-Bernard

doi:10.1016/j.jpcs.2016.10.010

Journal articles

First-principles calculations of typical anisotropic cubic and hexagonal structures and homogenized moduli estimation based on the Y-parameter: Application to CaO, MgO, CH and Calcite CaCO3

Jia Fu ¹ Fabrice Bernard ¹ Siham Kamali-Bernard ¹

1 LGCGM - Laboratoire de Génie Civil et Génie Mécanique

Keywords : alkaline-earth oxides hartree-fock calculations equation-of-state high-pressure elastic-constants single-crystal ab-initio brillouin spectroscopy computer-simulation neutron-diffraction

Document type :

Journal articles

Domain :

Engineering Sciences [physics] / Mechanics [physics.med-ph] / Mechanical engineering [physics.class-ph]

Engineering Sciences [physics] / Civil Engineering

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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01481100
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Submitted on : Thursday, March 2, 2017 - 11:21:54 AM
Last modification on : Monday, January 24, 2022 - 11:30:13 AM

First-principles calculations of typical anisotropic cubic and hexagonal structures and homogenized moduli estimation based on the Y-parameter: Application to CaO, MgO, CH and Calcite CaCO3

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First-principles calculations of typical anisotropic cubic and hexagonal structures and homogenized moduli estimation based on the Y-parameter: Application to CaO, MgO, CH and Calcite CaCO3

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