Molecular dynamics studies of fundamental bulk properties of palladium hydrides for hydrogen storage

Zhou, X. W.; Heo, T. W.; Wood, B. C.; Stavila, V.; Kang, S.; Allendorf, M. D.

doi:10.1063/1.5022190

Title: Molecular dynamics studies of fundamental bulk properties of palladium hydrides for hydrogen storage

Abstract

Solid-state hydrogen storage materials undergo complex phase transformations whose behavior are collectively determined by thermodynamic (e.g., Gibbs free energy), mechanical (e.g., lattice and elastic constants), and mass transport (e.g., diffusivity) properties. These properties depend on the reaction conditions and evolve continuously during (de)hydrogenation. Thus, they are difficult to measure in experiments. Because of this, past progress to improve solid-state hydrogen storage materials has been prolonged. Using PdH_x as a representative example for interstitial metal hydride, we have recently applied molecular dynamics simulations to quantify hydrogen diffusion in the entire reaction space of temperature and composition. Here in this paper, we have further applied molecular dynamics simulations to obtain well-converged expressions for lattice constants, Gibbs free energies, and elastic constants of PdH_x at various stages of the reaction. Our studies confirm significant dependence of elastic constants on temperature and composition. Specifically, a new dynamic effect of hydrogen diffusion on elastic constants is discovered and discussed.

Authors:

^[1]; Heo, T. W. ^[2]; Wood, B. C. ^[2]; Stavila, V. ^[1]; Kang, S. ^[2]; Allendorf, M. D. ^[1]

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

Publication Date:: Thu Jun 14 00:00:00 EDT 2018

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

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Hydrogen Fuel Cell Technologies Office

OSTI Identifier:: 1461752

Alternate Identifier(s):: OSTI ID: 1454296; OSTI ID: 1477976

Report Number(s):: LLNL-JRNL-705745; SAND-2016-11086J
Journal ID: ISSN 0021-8979; 840624; TRN: US1902036

Grant/Contract Number:: AC52-07NA27344; NA0003525; AC04-94AL85000

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 123; Journal Issue: 22; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 08 HYDROGEN; thermodynamic functions; phase transitions; transition metals; hydrogen storage; elastic moduli; molecular dynamics; mass diffusion; chemical compounds

Citation Formats


                    Zhou, X. W., Heo, T. W., Wood, B. C., Stavila, V., Kang, S., and Allendorf, M. D. Molecular dynamics studies of fundamental bulk properties of palladium hydrides for hydrogen storage.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5022190.

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                    Zhou, X. W., Heo, T. W., Wood, B. C., Stavila, V., Kang, S., & Allendorf, M. D. Molecular dynamics studies of fundamental bulk properties of palladium hydrides for hydrogen storage.  United States.  https://doi.org/10.1063/1.5022190

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                    Zhou, X. W., Heo, T. W., Wood, B. C., Stavila, V., Kang, S., and Allendorf, M. D. Thu .  
"Molecular dynamics studies of fundamental bulk properties of palladium hydrides for hydrogen storage".  United States.  https://doi.org/10.1063/1.5022190.  https://www.osti.gov/servlets/purl/1461752.

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@article{osti_1461752,

  title        = {Molecular dynamics studies of fundamental bulk properties of palladium hydrides for hydrogen storage},

  author       = {Zhou, X. W. and Heo, T. W. and Wood, B. C. and Stavila, V. and Kang, S. and Allendorf, M. D.},

  abstractNote = {Solid-state hydrogen storage materials undergo complex phase transformations whose behavior are collectively determined by thermodynamic (e.g., Gibbs free energy), mechanical (e.g., lattice and elastic constants), and mass transport (e.g., diffusivity) properties. These properties depend on the reaction conditions and evolve continuously during (de)hydrogenation. Thus, they are difficult to measure in experiments. Because of this, past progress to improve solid-state hydrogen storage materials has been prolonged. Using PdHx as a representative example for interstitial metal hydride, we have recently applied molecular dynamics simulations to quantify hydrogen diffusion in the entire reaction space of temperature and composition. Here in this paper, we have further applied molecular dynamics simulations to obtain well-converged expressions for lattice constants, Gibbs free energies, and elastic constants of PdHx at various stages of the reaction. Our studies confirm significant dependence of elastic constants on temperature and composition. Specifically, a new dynamic effect of hydrogen diffusion on elastic constants is discovered and discussed.},

  doi          = {10.1063/1.5022190},

  journal      = {Journal of Applied Physics},

  number       = 22,

  volume       = 123,

  place        = {United States},

  year         = {Thu Jun 14 00:00:00 EDT 2018},

  month        = {Thu Jun 14 00:00:00 EDT 2018}

}

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https://doi.org/10.1063/1.5022190

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Cited by: 6 works

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Figures / Tables:

Fig. 1: Lattice constant as a function of temperature and composition, where lines are fitted using Eq. (1), dots with error bars are MD data, and open circles are MS results. Note that error is in the y direction, not in the x direction as it might seem to bemore »

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Works referencing / citing this record:

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

Zhou, Xiaowang; Kang, Shinyoung; Heo, Tae Wook
ChemPhysChem, Vol. 20, Issue 10
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Mass Transport and Structural Properties of Binary Liquid Iron Alloys at High Pressure
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Geochemistry, Geophysics, Geosystems, Vol. 20, Issue 7
DOI: 10.1029/2019gc008393

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Similar Records

Title: Molecular dynamics studies of fundamental bulk properties of palladium hydrides for hydrogen storage

Abstract

Citation Formats

Figures / Tables:

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

The calculation of elastic constants from displacement fluctuations journal, September 2005

Thermodynamic reassessment of the Au–Bi system journal, December 2006

Lattice-gas model for the formation of palladium-silver hydrides at pressures up to 100 GPa journal, May 1989

Mechanical properties of palladium and palladium hydride journal, February 1992

Temperature- and concentration-dependent hydrogen diffusivity in palladium from statistically-averaged molecular dynamics simulations journal, May 2018

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

An atomistically validated continuum model for strain relaxation and misfit dislocation formation journal, June 2016

Phase-Field Models for Microstructure Evolution journal, August 2002

Avalanching strain dynamics during the hydriding phase transformation in individual palladium nanoparticles journal, December 2015

Thermodynamic assessment of the Ag-Au-Bi and Ag-Au-Sb systems journal, October 2007

Uncovering the intrinsic size dependence of hydriding phase transformations in nanocrystals journal, August 2013

Atomistic calculations of dislocation core energy in aluminium journal, February 2017

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

The H-Pd (hydrogen-palladium) System journal, February 1994

Lattice constants of β − P d H x and β − P d D x with x near 1.0 journal, July 1975

Relation between static and dynamic Young's moduli of rocks journal, December 1988

Elastic constants of palladium and β -phase palladium hydride between 4 and 300 K journal, August 1979

Force Field Validation for Molecular Dynamics Simulations of IRMOF-1 and Other Isoreticular Zinc Carboxylate Coordination Polymers journal, April 2008

<I>Crystallographic Properties of Palladium</I> journal, August 2012

Mechanical stability of Pd-H systems: A molecular-dynamics study journal, October 1992

Contribution of optical phonons to the elastic moduli of Pd H x and Pd D x journal, August 1982

Algebraic Representation of Thermodynamic Properties and the Classification of Solutions journal, February 1948

Composition dependence of the elastic constants of β-phase and (α+β)-phase PdHx journal, February 2010

Phase-field models in materials science journal, July 2009

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

Finite-Temperature Behavior of PdH x Elastic Constants Computed by Direct Molecular Dynamics journal, January 2017

Elastic constants of nickel: Variations with respect to temperature and pressure journal, June 1989

Elastic properties of Pd–hydrogen, Pd–deuterium, and Pd–tritium single crystals journal, February 2005

5 Years of hydrogen storage research in the U.S. DOE Metal Hydride Center of Excellence (MHCoE) journal, April 2013

Thermodynamics of the hybrid interaction of hydrogen with palladium nanoparticles journal, November 2015

In situ detection of hydrogen-induced phase transitions in individual palladium nanocrystals journal, September 2014

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

Mass Transport and Structural Properties of Binary Liquid Iron Alloys at High Pressure journal, July 2019

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

The calculation of elastic constants from displacement fluctuations
journal, September 2005

Thermodynamic reassessment of the Au–Bi system
journal, December 2006

Lattice-gas model for the formation of palladium-silver hydrides at pressures up to 100 GPa
journal, May 1989

Mechanical properties of palladium and palladium hydride
journal, February 1992

Temperature- and concentration-dependent hydrogen diffusivity in palladium from statistically-averaged molecular dynamics simulations
journal, May 2018

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

An atomistically validated continuum model for strain relaxation and misfit dislocation formation
journal, June 2016

Phase-Field Models for Microstructure Evolution
journal, August 2002

Avalanching strain dynamics during the hydriding phase transformation in individual palladium nanoparticles
journal, December 2015

Thermodynamic assessment of the Ag-Au-Bi and Ag-Au-Sb systems
journal, October 2007

Uncovering the intrinsic size dependence of hydriding phase transformations in nanocrystals
journal, August 2013

Atomistic calculations of dislocation core energy in aluminium
journal, February 2017

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

The H-Pd (hydrogen-palladium) System
journal, February 1994

Lattice constants of $β - P d H_{x}$ and $β - P d D_{x}$ with $x$ near 1.0
journal, July 1975

Relation between static and dynamic Young's moduli of rocks
journal, December 1988

Elastic constants of palladium and $β$ -phase palladium hydride between 4 and 300 K
journal, August 1979

Force Field Validation for Molecular Dynamics Simulations of IRMOF-1 and Other Isoreticular Zinc Carboxylate Coordination Polymers
journal, April 2008

<I>Crystallographic Properties of Palladium</I>
journal, August 2012

Mechanical stability of Pd-H systems: A molecular-dynamics study
journal, October 1992

Contribution of optical phonons to the elastic moduli of $Pd H_{x}$ and $Pd D_{x}$
journal, August 1982

Algebraic Representation of Thermodynamic Properties and the Classification of Solutions
journal, February 1948

Composition dependence of the elastic constants of β-phase and (α+β)-phase PdHx
journal, February 2010

Phase-field models in materials science
journal, July 2009

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

Finite-Temperature Behavior of PdH _x Elastic Constants Computed by Direct Molecular Dynamics
journal, January 2017

Elastic constants of nickel: Variations with respect to temperature and pressure
journal, June 1989

Elastic properties of Pd–hydrogen, Pd–deuterium, and Pd–tritium single crystals
journal, February 2005

5 Years of hydrogen storage research in the U.S. DOE Metal Hydride Center of Excellence (MHCoE)
journal, April 2013

Thermodynamics of the hybrid interaction of hydrogen with palladium nanoparticles
journal, November 2015

In situ detection of hydrogen-induced phase transitions in individual palladium nanocrystals
journal, September 2014

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

Mass Transport and Structural Properties of Binary Liquid Iron Alloys at High Pressure
journal, July 2019