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Title: First-principles calculations of solute transport in zirconium: Vacancy-mediated diffusion with metastable states and interstitial diffusion

Authors:
; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1546350
Grant/Contract Number:  
IRP-12-4728
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Name: Physical Review Materials Journal Volume: 3 Journal Issue: 3; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Jain, Abhinav C. P., Burr, Patrick A., and Trinkle, Dallas R. First-principles calculations of solute transport in zirconium: Vacancy-mediated diffusion with metastable states and interstitial diffusion. United States: N. p., 2019. Web. doi:10.1103/PhysRevMaterials.3.033402.
Jain, Abhinav C. P., Burr, Patrick A., & Trinkle, Dallas R. First-principles calculations of solute transport in zirconium: Vacancy-mediated diffusion with metastable states and interstitial diffusion. United States. doi:10.1103/PhysRevMaterials.3.033402.
Jain, Abhinav C. P., Burr, Patrick A., and Trinkle, Dallas R. Mon . "First-principles calculations of solute transport in zirconium: Vacancy-mediated diffusion with metastable states and interstitial diffusion". United States. doi:10.1103/PhysRevMaterials.3.033402.
@article{osti_1546350,
title = {First-principles calculations of solute transport in zirconium: Vacancy-mediated diffusion with metastable states and interstitial diffusion},
author = {Jain, Abhinav C. P. and Burr, Patrick A. and Trinkle, Dallas R.},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.3.033402},
journal = {Physical Review Materials},
number = 3,
volume = 3,
place = {United States},
year = {2019},
month = {3}
}

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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


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

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

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


Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990