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Title: Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations

Abstract

We study the chemical expansion for neutral and charged oxygen vacancies in fluorite, rocksalt, perovskite and pyrochlores materials using first principles calculations. We show that the neutral oxygen vacancy leads to lattice expansion whereas the charged vacancy leads to lattice contraction. In addition, we show that there is a window of strain within which an oxygen vacancy is stable; beyond that range, the vacancy can become unstable. Using CeO 2|ZrO 2 interface structure as an example, we show that the concentration of oxygen vacancies can be manipulated via strain, and the vacancies can be preferentially stabilized. Furthermore, these results could serve as guiding principles in predicting oxygen vacancy stability in strained systems and in the design of vacancy stabilized materials.

Authors:
 [1];  [1];  [2];  [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1185884
Alternate Identifier(s):
OSTI ID: 1360639
Grant/Contract Number:  
AC05-00OR22725; DEAC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 99; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING; strain; oxygen vacancies; density functional theory; interfaces; chemical expansion

Citation Formats

Aidhy, Dilpuneet S., Liu, Bin, Zhang, Yanwen, and Weber, William J. Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations. United States: N. p., 2015. Web. doi:10.1016/j.commatsci.2014.12.030.
Aidhy, Dilpuneet S., Liu, Bin, Zhang, Yanwen, & Weber, William J. Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations. United States. doi:10.1016/j.commatsci.2014.12.030.
Aidhy, Dilpuneet S., Liu, Bin, Zhang, Yanwen, and Weber, William J. Wed . "Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations". United States. doi:10.1016/j.commatsci.2014.12.030. https://www.osti.gov/servlets/purl/1185884.
@article{osti_1185884,
title = {Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations},
author = {Aidhy, Dilpuneet S. and Liu, Bin and Zhang, Yanwen and Weber, William J.},
abstractNote = {We study the chemical expansion for neutral and charged oxygen vacancies in fluorite, rocksalt, perovskite and pyrochlores materials using first principles calculations. We show that the neutral oxygen vacancy leads to lattice expansion whereas the charged vacancy leads to lattice contraction. In addition, we show that there is a window of strain within which an oxygen vacancy is stable; beyond that range, the vacancy can become unstable. Using CeO2|ZrO2 interface structure as an example, we show that the concentration of oxygen vacancies can be manipulated via strain, and the vacancies can be preferentially stabilized. Furthermore, these results could serve as guiding principles in predicting oxygen vacancy stability in strained systems and in the design of vacancy stabilized materials.},
doi = {10.1016/j.commatsci.2014.12.030},
journal = {Computational Materials Science},
number = ,
volume = 99,
place = {United States},
year = {2015},
month = {1}
}

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Cited by: 6 works
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