Abstract
The structural, mechanical and elastic properties of industrially important C‐type lanthanide sesquioxides, Ln2O3 (Ln = Pm, Sm, Eu, Gd, Tb, Dy), are studied by employing ab initio electronic structure calculations. The calculated lattice parameters for Ln2O3 match very well with the experimental crystal structures and clearly reproduce the lanthanide contraction across the lanthanide series. Similarly, the elastic constants, bulk modulus and other mechanical properties obtained from our calculations are in very good agreement with the values available in the literature. The knowledge about bulk modulus and shear modulus could provide the volume and shape variation of material with respect to external strain which has significant impact for selecting suitable materials for novel applications.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.