Discovery of new boron-rich chalcogenides: orthorhombic B6X (X = S, Se)
arXiv:1910.05167 · doi:10.1038/s41598-020-66316-y
Abstract
New boron-rich sulfide B6S and selenide B6Se have been discovered from high pressure - high temperature synthesis combined with ab initio evolutionary crystal structure prediction, and studied by synchrotron X-ray diffraction and Raman spectroscopy at ambient conditions. As it follows from Rietveld refinement of powder X-ray diffraction data, both chalcogenides have orthorhombic symmetry and belongs to Pmna space group. All experimentally observed Raman bands have been attributed to the theoretically calculated phonon modes, and the mode assignment has been performed. Prediction of mechanical properties (hardness and elastic moduli) of new boron-rich chalcogenides have been made using ab initio routines, and both compounds were found to be members of a family of hard phases (Hv ~ 31 GPa).
References in corpus (14)
- Intrinsic Correlation between Hardness and Elasticity in Polycrystalline Materials and Bulk Metallic Glasses
- A More Accurate Generalized Gradient Approximation for Solids
- Unexpected stable stoichiometries of sodium chlorides
- Simple and accurate model of fracture toughness of solids
- On the Hardness of a New Boron Phase, Orthorhombic γ-B28
- Crystal structure prediction using ab initio evolutionary techniques: principles and applications
- Exotic stable calcium carbides: theory and experiment
- On melting of B4C boron carbide under pressure
- Boron monosulfide: equation of state and pressure-induced phase transition
- Thermoelastic equation of state of boron subphosphide B12P2
- Phonon study of rhombohedral BS under high pressure
- Structure and equation of state of tetragonal boron subnitride B50N2
- Orthorhombic boron oxide under pressure: in situ study by X-ray diffraction and Raman scattering
- Equation of state of boron subarsenide B12As2 to 47 GPa