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Title: Ab initio based examination of the kinetics and thermodynamics of oxygen in Fe-Cr alloys

Authors:
; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1512819
Grant/Contract Number:  
89233218CNA000001
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 99 Journal Issue: 17; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Samin, Adib J., Andersson, David A., Holby, Edward F., and Uberuaga, Blas P. Ab initio based examination of the kinetics and thermodynamics of oxygen in Fe-Cr alloys. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.99.174202.
Samin, Adib J., Andersson, David A., Holby, Edward F., & Uberuaga, Blas P. Ab initio based examination of the kinetics and thermodynamics of oxygen in Fe-Cr alloys. United States. doi:10.1103/PhysRevB.99.174202.
Samin, Adib J., Andersson, David A., Holby, Edward F., and Uberuaga, Blas P. Wed . "Ab initio based examination of the kinetics and thermodynamics of oxygen in Fe-Cr alloys". United States. doi:10.1103/PhysRevB.99.174202.
@article{osti_1512819,
title = {Ab initio based examination of the kinetics and thermodynamics of oxygen in Fe-Cr alloys},
author = {Samin, Adib J. and Andersson, David A. and Holby, Edward F. and Uberuaga, Blas P.},
abstractNote = {},
doi = {10.1103/PhysRevB.99.174202},
journal = {Physical Review B},
issn = {2469-9950},
number = 17,
volume = 99,
place = {United States},
year = {2019},
month = {5}
}

Journal Article:
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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

Projector augmented-wave method
journal, December 1994


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


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

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

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


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188