Ab Initio Study on Structure, Elastic, and Mechanical Properties of Lanthanide Sesquioxides. Issue 6 (14th February 2018)

• Record Type: Journal Article
• Authors: Pathak, Arup Kumar; Vazhappilly, Tijo
• Is Part Of: Physica status solidi. Volume 255:Issue 6(2018)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-02-14
• Subjects: ab initio calculations -- elastic properties -- lanthanide sesquioxides -- mechanical properties; Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201700668
• Languages: English
• ISSNs: 0370-1972

Abstract

Abstract : The structural, mechanical and elastic properties of industrially important C‐type lanthanide sesquioxides, Ln2 O3 (Ln = Pm, Sm, Eu, Gd, Tb, Dy), are studied by employing ab initio electronic structure calculations. The calculated lattice parameters for Ln2 O3 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. Abstract : The lanthanide sesquioxides (Ln2 O3 ) are widely used in many applications such as catalysis, neutron absorbers in nuclear reactors, lasers, biomedical applications, optical displays, solid oxide fuel cells, etc. Density functional theory is used to study the structural and mechanical properties of the oxides. The knowledge about structural and mechanical properties of these oxides has significant impact on selecting suitable materials for novel applications.