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Title: Oxygen self-diffusion mechanisms in monoclinic Zr O 2 revealed and quantified by density functional theory, random walk analysis, and kinetic Monte Carlo calculations

Authors:
; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1418404
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 97 Journal Issue: 2; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Yang, Jing, Youssef, Mostafa, and Yildiz, Bilge. Oxygen self-diffusion mechanisms in monoclinic Zr O 2 revealed and quantified by density functional theory, random walk analysis, and kinetic Monte Carlo calculations. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.97.024114.
Yang, Jing, Youssef, Mostafa, & Yildiz, Bilge. Oxygen self-diffusion mechanisms in monoclinic Zr O 2 revealed and quantified by density functional theory, random walk analysis, and kinetic Monte Carlo calculations. United States. doi:10.1103/PhysRevB.97.024114.
Yang, Jing, Youssef, Mostafa, and Yildiz, Bilge. Mon . "Oxygen self-diffusion mechanisms in monoclinic Zr O 2 revealed and quantified by density functional theory, random walk analysis, and kinetic Monte Carlo calculations". United States. doi:10.1103/PhysRevB.97.024114.
@article{osti_1418404,
title = {Oxygen self-diffusion mechanisms in monoclinic Zr O 2 revealed and quantified by density functional theory, random walk analysis, and kinetic Monte Carlo calculations},
author = {Yang, Jing and Youssef, Mostafa and Yildiz, Bilge},
abstractNote = {},
doi = {10.1103/PhysRevB.97.024114},
journal = {Physical Review B},
number = 2,
volume = 97,
place = {United States},
year = {Mon Jan 29 00:00:00 EST 2018},
month = {Mon Jan 29 00:00:00 EST 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on January 29, 2019
Publisher's Accepted Manuscript

Citation Metrics:
Cited by: 1 work
Citation information provided by
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Ab initiomolecular dynamics for liquid metals
journal, January 1993


A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672