skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

; ;
Publication Date:
Sponsoring Org.:
OSTI Identifier:
Grant/Contract Number:  
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
American Physical Society
Country of Publication:
United States

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.
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}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevMaterials.3.033402

Save / Share:

Works referenced in this record:

Chromium diffusion in α-zirconium, Zircaloy-2 and Zr-2.5Nb
journal, March 1993

Ni Diffusion in Zr and Zr Alloys
journal, January 1987

Anomalous self-diffusion in a single crystal of α-zirconium
journal, November 1984

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

First principles calculations of beryllium stability in zirconium surfaces
journal, January 2017

Projector augmented-wave method
journal, December 1994

Corrosion of Zirconium Alloys Used for Nuclear Fuel Cladding
journal, July 2015

51Cr diffusion in α-Zr single crystals
journal, November 1983

Relaxation of Crystals with the Quasi-Newton Method
journal, February 1997

  • Pfrommer, Bernd G.; Côté, Michel; Louie, Steven G.
  • Journal of Computational Physics, Vol. 131, Issue 1
  • DOI: 10.1006/jcph.1996.5612

Redistribution of alloying elements in Zircaloy-2 after in-reactor exposure
journal, November 2014

First-principles investigation on diffusion mechanism of alloying elements in dilute Zr alloys
journal, August 2018

Ab initio approach to the effect of Fe on the diffusion in hcp Zr II: The energy barriers
journal, July 2009

A ‘missing’ family of classical orthogonal polynomials
journal, January 2011

A generalized synchronous transit method for transition state location
journal, October 2003

The vacancy properties of α-Zr
journal, February 1981

Ultra-fast solute diffusion in α-Ti and α-Zr
journal, August 1972

Vacancy clustering in zirconium: An atomic-scale study
journal, October 2014

A first-principles study of the diffusion coefficients of alloying elements in dilute α-Ti alloys
journal, January 2016

  • Xu, W. W.; Shang, S. L.; Zhou, B. C.
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 25
  • DOI: 10.1039/C6CP01899H

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

Light-element diffusion in Mg using first-principles calculations: Anisotropy and elastodiffusion
journal, August 2016

Anomalous energy pathway of vacancy migration and self-diffusion in hcp Ti
journal, June 2011

From solid solution to cluster formation of Fe and Cr in α -Zr
journal, December 2015

First-principles appraisal of solute ultra-fast diffusion in hcp Zr and Ti
journal, March 2013

High-precision sampling for Brillouin-zone integration in metals
journal, August 1989

Diffusion calculations with two atomic models in h.c.p Zr-Nb diluted alloys
journal, August 2017

Diffusion kinetics in dilute binary alloys with the h.c.p. crystal structure
journal, June 2014

Point defect modeling in materials: Coupling ab initio and elasticity approaches
journal, October 2013

  • Varvenne, Céline; Bruneval, Fabien; Marinica, Mihai-Cosmin
  • Physical Review B, Vol. 88, Issue 13
  • DOI: 10.1103/PhysRevB.88.134102

Self-diffusion in α-Zr single crystals
journal, May 1991

Frequency factors and isotope effects in solid state rate processes
journal, January 1957

First-principles study of atomic hydrogen adsorption and initial hydrogenation of Zr(0001) surface
journal, January 2013

  • Zhang, Peng; Wang, Shuangxi; Zhao, Jian
  • Journal of Applied Physics, Vol. 113, Issue 1
  • DOI: 10.1063/1.4772675

Enrichment of Fe and Ni at metal and oxide grain boundaries in corroded Zircaloy-2
journal, December 2012

Self-diffusion in the hexagonal structure of Zirconium and Hafnium: computer simulation studies
journal, December 2005

Thermal equations of state of the α , β , and ω phases of zirconium
journal, May 2005

Representations of quasi-Newton matrices and their use in limited memory methods
journal, January 1994

  • Byrd, Richard H.; Nocedal, Jorge; Schnabel, Robert B.
  • Mathematical Programming, Vol. 63, Issue 1-3
  • DOI: 10.1007/BF01582063

EELS and atom probe tomography study of the evolution of the metal/oxide interface during zirconium alloy oxidation
journal, July 2015

The effect of Sn concentration on oxide texture and microstructure formation in zirconium alloys
journal, October 2015

Barrier oxide chemistry and hydrogen pick-up mechanisms in zirconium alloys
journal, January 2016

Issues in the ab-initio assessment of hcp transition metals self-diffusion
journal, August 2012

Effect of alloying elements on the properties of Zr and the Zr–H system
journal, February 2014

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

Ab initio atomic-scale determination of point-defect structure in hcp zirconium
journal, February 2005

α-Zr self-diffusion anisotropy
journal, May 1995

Mechanism of Diffusion of Copper in Germanium
journal, November 1956

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

Atomistic calculation of point-defect diffusion anisotropy and irradiation growth in α -zirconium
journal, June 2007

Performance of iron–chromium–aluminum alloy surface coatings on Zircaloy 2 under high-temperature steam and normal BWR operating conditions
journal, March 2016

Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures
journal, January 2014

Tracer diffusion in α-Zr
journal, April 1974

Ab initio magnesium-solute transport database using exact diffusion theory
journal, May 2018

Hydrogen and vacancy clustering in zirconium
journal, January 2016

The effect of matrix chemistry on dislocation evolution in an irradiated Zr alloy
journal, May 2017

Atom probe tomography study of alloying element distributions in Zr alloys and their oxides
journal, November 2013

Diffusion and vacancy properties of α-Zr
journal, July 1986

A review of microstructure evolution in zirconium alloys during irradiation
journal, October 1988

Beryllium diffusion in zirconium
journal, March 1976

Anisotropy of the Vacancy Migration in Ti, Zr and Hf Hexagonal Close-Packed Metals from First Principles
journal, November 2007

Pressure effect on stabilities of self-Interstitials in HCP-Zirconium
journal, July 2014

  • Peng, Qing; Ji, Wei; Lian, Jie
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep05735

Nano-scale chemical evolution in a proton-and neutron-irradiated Zr alloy
journal, April 2017

The Kinetic Monte Carlo method: Foundation, implementation, and application
journal, July 2008

  • Battaile, Corbett C.
  • Computer Methods in Applied Mechanics and Engineering, Vol. 197, Issue 41-42
  • DOI: 10.1016/j.cma.2008.03.010

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

Initial observation of grain boundary solute segregation in a zirconium alloy (ZIRLO) by three-dimensional atom probe
journal, August 2009

Radiation-Induced Dislocation and Growth Behavior of Zirconium and Zirconium Alloys – a Review
journal, June 2013

First principles methods using CASTEP
journal, January 2005

  • Clark, Stewart J.; Segall, Matthew D.; Pickard, Chris J.
  • Zeitschrift für Kristallographie - Crystalline Materials, Vol. 220, Issue 5/6
  • DOI: 10.1524/zkri.220.5.567.65075

New Technique for Calculating Correlations for Vacancy Diffusion
journal, June 1962

Tin clustering and precipitation in the oxide during autoclave corrosion of Zircaloy-2
journal, January 2015

Exact Model of Vacancy-Mediated Solute Transport in Magnesium
journal, March 2017

Microstructure Evolution in Zr Alloys during Irradiation: Dose, Dose Rate, and Impurity Dependence
journal, January 2008

  • Griffiths, M.; Limback, Magnus; Kammenzind, Bruce
  • Journal of ASTM International, Vol. 5, Issue 1
  • DOI: 10.1520/JAI101146

Redistribution of the alloying elements during Zircaloy-2 oxidation
journal, September 1997

Self-interstitial configurations in hcp Zr: a first principles analysis
journal, February 2013

Diffusion of 59 Fe in single-crystal α-Zr
journal, September 1988

Vacancy Mediated and Interstitial Solute Transport in Zr from Density Functional Theory Calculations
dataset, January 2018

  • Jain, Abhinav C. P.; Burr, Patrick A.; Trinkle, Dallas R.
  • Materials Data Facility
  • DOI: 10.18126/M2R04K