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

Domains: Engineering Sciences [physics]; Mechanics [physics.med-ph]; Mechanical engineering [physics.class-ph]; Engineering Sciences [physics]; Civil Engineering

Jia Fu, Fabrice Bernard, Siham Kamali-Bernard. 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. Journal of Physics and Chemistry of Solids, 2017, 101, pp.74--89. ⟨10.1016/j.jpcs.2016.10.010⟩. ⟨hal-01481100⟩