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Title: A Novel Pressure-induced Phase Transition in CaZrO3

The high pressure synchrotron X-ray diffraction measurements on CaZrO3 were carried out in a diamond anvil cell up to 50.1 GPa at room temperature. It was found that the orthorhombic phase can be stable up to 30 GPa. A new pressure-induced phase transition was observed in CaZrO3 beyond 30 GPa. The high pressure structure of CaZrO3 was determined to be a monoclinic phase which is distinct from the high pressure structures that were previously reported for other perovskite oxides. Upon release of pressure, the high pressure phase transforms into the initial orthorhombic phase. Likewise, a fit of the compression data to the third-order Birch–Murnaghan equation of state yields a bulk modulus K0 of 193(14) GPa. We propose that the unique distorted structure probably plays a crucial role in the high pressure behavior of CaZrO3. Especially, the distinct phase transformation may be related to the rotation or tilting of the ZrO6 octahedra.
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [1] ;  [2] ;  [2] ;  [3] ;  [1] ;  [1] ;  [1]
  1. Jilin Univ., Changchun (China)
  2. Chinese Academy of Sciences (CAS), Beijing (China)
  3. Stony Brook Univ., NY (United States)
Publication Date:
OSTI Identifier:
1228890
Report Number(s):
BNL--110965-2015-JA
Journal ID: ISSN 1466-8033
DOE Contract Number:
SC00112704
Resource Type:
Journal Article
Resource Relation:
Journal Name: CrystEngComm; Journal Volume: 16
Publisher:
Royal Society of Chemistry
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS