First principles prediction of exceptional mechanical and electronic behaviour of Titanite (CaTiSiO5)
نویسندگان
چکیده
Titanite (CaTiSiO5) is a naturally occurring silicate phase, recently recognised as potential material for immobilization of nuclear wastes, high-end ceramic lining and optical device development. The undergoes pressure-induced structural transition (P21/c to C2/c) at ~3.5 GPa, which we confirm from density function perturbation theory. Using first principles calculations pressure-dependent parameters both the phases are presented. This article features mechanical property C2/c titanite characterized by negative component (C36 = -16.41 GPa) elastic constant tensor (Cij), an enigmatic phenomenon seen not only in low symmetry (monoclinic), but also high system (cubic). We propose rotational kinematics bonds, controlled valence charge distributions crucial atomic scale mechanism collapse lattice under strain resulting C36. kinematic model allows us predict necessary sufficient condition pressure dependent softening their shear constants (C44 C55). present study sheds new light upon electronic properties titanite, accounting intraband interband transitions that influence activity. Its anisotropic evaluated range 0–60 eV marked attractive behaviour this phase. It transparent visible spectra, showing excellent absorption reflectivity UV region. thus project industrially shield material. Our theoretical estimate yields highest value refractive index, 2.21 [001].
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ژورنال
عنوان ژورنال: Materialia
سال: 2021
ISSN: ['2589-1529']
DOI: https://doi.org/10.1016/j.mtla.2020.100964