Temperature- and composition-dependent hydrogen diffusivity in palladium from statistically-averaged molecular dynamics

Zhou, Xiaowang; Heo, Tae Wook; Wood, Brandon C.; Stavila, Vitalie; Kang, Shinyoung; Allendorf, Mark D.

doi:10.1016/j.scriptamat.2018.02.010

Title: Temperature- and composition-dependent hydrogen diffusivity in palladium from statistically-averaged molecular dynamics

Authors:

Zhou, Xiaowang ^[1]; Heo, Tae Wook ^[2]; Wood, Brandon C. ^[2]; Stavila, Vitalie ^[1]; Kang, Shinyoung ^[2]; Allendorf, Mark D. ^[1]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Publication Date:: Fri Mar 09 00:00:00 EST 2018

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE)

OSTI Identifier:: 1429694

Alternate Identifier(s):: OSTI ID: 1489477; OSTI ID: 1548604

Report Number(s):: SAND-2017-12692J; LLNL-JRNL-755044
Journal ID: ISSN 1359-6462; 658955

Grant/Contract Number:: AC04-94AL85000; AC52-07NA27344; NA-0003525

Resource Type:: Accepted Manuscript

Journal Name:: Scripta Materialia

Additional Journal Information:: Journal Volume: 149; Journal ID: ISSN 1359-6462

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Zhou, Xiaowang, Heo, Tae Wook, Wood, Brandon C., Stavila, Vitalie, Kang, Shinyoung, and Allendorf, Mark D. Temperature- and composition-dependent hydrogen diffusivity in palladium from statistically-averaged molecular dynamics.  United States: N. p., 2018. 
Web.  doi:10.1016/j.scriptamat.2018.02.010.

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                    Zhou, Xiaowang, Heo, Tae Wook, Wood, Brandon C., Stavila, Vitalie, Kang, Shinyoung, & Allendorf, Mark D. Temperature- and composition-dependent hydrogen diffusivity in palladium from statistically-averaged molecular dynamics.  United States.  https://doi.org/10.1016/j.scriptamat.2018.02.010

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                    Zhou, Xiaowang, Heo, Tae Wook, Wood, Brandon C., Stavila, Vitalie, Kang, Shinyoung, and Allendorf, Mark D. Fri .  
"Temperature- and composition-dependent hydrogen diffusivity in palladium from statistically-averaged molecular dynamics".  United States.  https://doi.org/10.1016/j.scriptamat.2018.02.010.  https://www.osti.gov/servlets/purl/1429694.

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@article{osti_1429694,

  title        = {Temperature- and composition-dependent hydrogen diffusivity in palladium from statistically-averaged molecular dynamics},

  author       = {Zhou, Xiaowang and Heo, Tae Wook and Wood, Brandon C. and Stavila, Vitalie and Kang, Shinyoung and Allendorf, Mark D.},

  abstractNote = {},

  doi          = {10.1016/j.scriptamat.2018.02.010},

  journal      = {Scripta Materialia},

  number       = ,

  volume       = 149,

  place        = {United States},

  year         = {Fri Mar 09 00:00:00 EST 2018},

  month        = {Fri Mar 09 00:00:00 EST 2018}

}

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Free Publicly Available Full Text

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https://doi.org/10.1016/j.scriptamat.2018.02.010

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Cited by: 14 works

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Figures / Tables:

Figure 1: Arrhenius plots at different hydrogen compositions of (a) x = 0.4; (b) x = 0.7; (c) x = 0.8; and (d) x = 0.9. Lines are fitted to Eqs. (1) - (5).

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Works referenced in this record:

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Molecular Dynamics Simulations of Hydrogen Diffusion in Aluminum
journal, March 2016

Zhou, X. W.; El Gabaly, F.; Stavila, V.
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Works referencing / citing this record:

Influence of Hydrogen Impurity in Palladium on Migration of Tilt Grain Boundaries
journal, November 2018

Poletaev, G. M.; Zorya, I. V.; Starostenkov, M. D.
Russian Physics Journal, Vol. 61, Issue 7
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An Analytical Bond Order Potential for Mg−H Systems
journal, January 2019

Zhou, Xiaowang; Kang, Shinyoung; Heo, Tae Wook
ChemPhysChem, Vol. 20, Issue 10
DOI: 10.1002/cphc.201800991

Figures / Tables found in this record:

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Title: Temperature- and composition-dependent hydrogen diffusivity in palladium from statistically-averaged molecular dynamics

Citation Formats

Figures / Tables:

Metal hydride materials for solid hydrogen storage: A review☆ journal, June 2007

Investigation of the diffusion of hydrogen in palladium by means of spin-lattice relaxation in the rotating frame journal, June 1974

On the Diffusion of H and D in Pd between 50 and 300 °K journal, January 1970

Nuclear magnetic resonance study of hydrogen diffusion in palladium and palladium-cerium alloys journal, January 1975

Hydrogen Diffusion in the β -Phase of the Pd—H System between 130 and 270 K journal, January 1981

Résonance magnétique nucléaire de protons absorbés dans le Pd et des alliages dilués Pd-Fe journal, June 1961

Effects of translational diffusion on nuclear spin relaxation in simple condensed systems journal, March 1958

The role of palladium in a hydrogen economy journal, June 2011

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points journal, December 2000

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

A space–time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation journal, February 2008

Molecular Dynamics Simulations of Hydrogen Diffusion in Aluminum journal, March 2016

An embedded-atom method interatomic potential for Pd–H alloys journal, March 2008

The quasielastic scattering of cold neutrons from the beta phase of palladium hydride (and hydrogen diffusion) journal, December 1970

NMR Measurement of Hydrogen Diffusion in β -Palladium Hydride journal, July 1975

Nuclear magnetic resonance study of hydrogen diffusion in palladium-silver alloys journal, September 1976

Diffusion coefficients of hydrogen and deuterium in highly concentrated palladium hydride and deuteride phases journal, January 1982

Measurements of diffusion coefficients of hydrogen in palladium by a galvanostatic permeation method journal, January 1985

Diffusion and solubility of hydrogen in palladium and palladium--silver alloys journal, February 1970

Diffusion of Hydrogen in the α-Phase of the Palladium-Hydrogen System journal, October 1965

High-temperature diffusion of hydrogen and deuterium in palladium journal, January 1994

Hydrogen diffusion coefficient and mobility in palladium as a function of equilibrium pressure evaluated by permeation measurement journal, December 2012

Investigation of diffusion and electromigration of hydrogen in palladium and PdAg alloy journal, January 1999

Investigation of Electromigration and Diffusion of Hydrogen in Palladium and PdAg Alloy journal, January 1997

The diffusion of hydrogen in palladium-boron solid solutions journal, June 1990

Untersuchung der Diffusion von Wasserstoff in Pd- und Pd/Ag-Legierungen mit einer Stromstoß-Methode journal, October 1970

Molecular dynamics studies of irradiation effects on hydrogen isotope diffusion through nickel crystals and grain boundaries journal, January 2018

Molecular dynamics simulations of substitutional diffusion journal, February 2017

Influence of Hydrogen Impurity in Palladium on Migration of Tilt Grain Boundaries journal, November 2018

An Analytical Bond Order Potential for Mg−H Systems journal, January 2019

Metal hydride materials for solid hydrogen storage: A review☆
journal, June 2007

Investigation of the diffusion of hydrogen in palladium by means of spin-lattice relaxation in the rotating frame
journal, June 1974

On the Diffusion of H and D in Pd between 50 and 300 °K
journal, January 1970

Nuclear magnetic resonance study of hydrogen diffusion in palladium and palladium-cerium alloys
journal, January 1975

Hydrogen Diffusion in the β -Phase of the Pd—H System between 130 and 270 K
journal, January 1981

Résonance magnétique nucléaire de protons absorbés dans le Pd et des alliages dilués Pd-Fe
journal, June 1961

Effects of translational diffusion on nuclear spin relaxation in simple condensed systems
journal, March 1958

The role of palladium in a hydrogen economy
journal, June 2011

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

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

A space–time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation
journal, February 2008

Molecular Dynamics Simulations of Hydrogen Diffusion in Aluminum
journal, March 2016

An embedded-atom method interatomic potential for Pd–H alloys
journal, March 2008

The quasielastic scattering of cold neutrons from the beta phase of palladium hydride (and hydrogen diffusion)
journal, December 1970

NMR Measurement of Hydrogen Diffusion in $β$ -Palladium Hydride
journal, July 1975

Nuclear magnetic resonance study of hydrogen diffusion in palladium-silver alloys
journal, September 1976

Diffusion coefficients of hydrogen and deuterium in highly concentrated palladium hydride and deuteride phases
journal, January 1982

Measurements of diffusion coefficients of hydrogen in palladium by a galvanostatic permeation method
journal, January 1985

Diffusion and solubility of hydrogen in palladium and palladium--silver alloys
journal, February 1970

Diffusion of Hydrogen in the α-Phase of the Palladium-Hydrogen System
journal, October 1965

High-temperature diffusion of hydrogen and deuterium in palladium
journal, January 1994

Hydrogen diffusion coefficient and mobility in palladium as a function of equilibrium pressure evaluated by permeation measurement
journal, December 2012

Investigation of diffusion and electromigration of hydrogen in palladium and PdAg alloy
journal, January 1999

Investigation of Electromigration and Diffusion of Hydrogen in Palladium and PdAg Alloy
journal, January 1997

The diffusion of hydrogen in palladium-boron solid solutions
journal, June 1990

Untersuchung der Diffusion von Wasserstoff in Pd- und Pd/Ag-Legierungen mit einer Stromstoß-Methode
journal, October 1970

Molecular dynamics studies of irradiation effects on hydrogen isotope diffusion through nickel crystals and grain boundaries
journal, January 2018

Molecular dynamics simulations of substitutional diffusion
journal, February 2017

Influence of Hydrogen Impurity in Palladium on Migration of Tilt Grain Boundaries
journal, November 2018

An Analytical Bond Order Potential for Mg−H Systems
journal, January 2019