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Title: Elastic properties of perovskite ATiO{sub 3} (A = Be, Mg, Ca, Sr, and Ba) and PbBO{sub 3} (B = Ti, Zr, and Hf): First principles calculations

The mechanical properties of perovskite oxides depend on two metal oxide lattices that are intercalated. This provides an opportunity for separate tuning of hardness, Poisson's ratio (transverse expansion in response to the compression), and shear strength. The elastic constants of series of perovskite oxides were studied by first principles approach. Both A-site and B-site cations were systematically varied in order to see their effects on the elastic parameters. To study the effects of A-site cations, we studied the elastic properties of perovskite ATiO{sub 3} for A being Be, Mg, Ca, Sr, or Ba, one at a time. Similarly, for B-site cations, we studied the elastic properties of PbBO{sub 3} for B being Ti, Zr, or Hf, one at a time. The density functional first principles calculations with local density approximation (LDA) and generalized gradient approximation (GGA) were employed. It is found that the maximum C{sub 11} elastic constant is achieved when the atomic size of the cations at A-site and B-site are comparable. We also found that C{sub 12} elastic constant is sensitive to B-site cations while C{sub 44} elastic constant is more sensitive to A-site cations. Details and explanations for such dependencies are discussed.
Authors:
;  [1] ;  [2] ;  [3] ;  [4]
  1. School of Physics and NANOTEC-SUT Center of Excellence on Advanced Functional Nanomaterials, Suranaree University of Technology, Nakhon Ratchasima 30000 (Thailand)
  2. (Thailand)
  3. (ThEP Center), Commission on Higher Education, Bangkok 10400 (Thailand)
  4. College of Nanotechnology, King Mongkut's Institute of Technology Ladkrabang, Bangkok 10520 (Thailand)
Publication Date:
OSTI Identifier:
22402990
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; APPROXIMATIONS; BARIUM COMPOUNDS; BERYLLIUM COMPOUNDS; CALCIUM COMPOUNDS; CATIONS; CLATHRATES; COMPARATIVE EVALUATIONS; COMPRESSION; DENSITY FUNCTIONAL METHOD; ELASTICITY; HAFNIUM OXIDES; HARDNESS; LEAD COMPOUNDS; PEROVSKITE; POISSON RATIO; SHEAR PROPERTIES; STRONTIUM TITANATES; ZIRCONATES