First-principles study of hydrogen behavior near W/WC interfaces

Yang, L.; Wirth, B. D.

doi:10.1063/1.5141761

Title: First-principles study of hydrogen behavior near W/WC interfaces

Abstract

Hydrogen (H) solution, migration, and binding to vacancies near the tungsten/tungsten carbide (W/WC) interfaces based on hcp WC or bcc W (W/WCb and Wb/WC) have been studied by first-principles simulations to provide insights into the effect of C on H behavior in W exposed to C deposition in fusion reactors. The H behavior near the W/WC interfaces is related to the tensile or compressive strain due to the lattice match and interfacial effects. Near the W/WCb interface, the H solution energy in hcp WC increases approaching the interface, while it decreases from the W side to the interface. The configuration change of the W slab significantly decreases the H solution energy but has only a modest effect on the H migration energy barrier in comparison with the values in bcc W. The interface enhances the H binding to vacancies in WC layers. Both the interface and configuration adjustment of the W slab reduce the H binding to vacancies on the W side of the interface. Near the Wb/WC interface, H solution energies in both WC and W slabs weakly decrease approaching the interface. The configuration change of the WC slab significantly increases the H solution energy and binding energy tomore »« less

Authors:

; Wirth, B. D.

Publication Date:: Wed Mar 18 00:00:00 EDT 2020

Sponsoring Org.:: USDOE

OSTI Identifier:: 1605306

Grant/Contract Number:: 17-SC20-SC; AC0205CH111231; AC05-00OR22725

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Name: Journal of Applied Physics Journal Volume: 127 Journal Issue: 11; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Yang, L., and Wirth, B. D. First-principles study of hydrogen behavior near W/WC interfaces.  United States: N. p., 2020. 
Web.  doi:10.1063/1.5141761.

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                    Yang, L., & Wirth, B. D. First-principles study of hydrogen behavior near W/WC interfaces.  United States.  https://doi.org/10.1063/1.5141761

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                    Yang, L., and Wirth, B. D. Wed .  
"First-principles study of hydrogen behavior near W/WC interfaces".  United States.  https://doi.org/10.1063/1.5141761.

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@article{osti_1605306,

  title        = {First-principles study of hydrogen behavior near W/WC interfaces},

  author       = {Yang, L. and Wirth, B. D.},

  abstractNote = {Hydrogen (H) solution, migration, and binding to vacancies near the tungsten/tungsten carbide (W/WC) interfaces based on hcp WC or bcc W (W/WCb and Wb/WC) have been studied by first-principles simulations to provide insights into the effect of C on H behavior in W exposed to C deposition in fusion reactors. The H behavior near the W/WC interfaces is related to the tensile or compressive strain due to the lattice match and interfacial effects. Near the W/WCb interface, the H solution energy in hcp WC increases approaching the interface, while it decreases from the W side to the interface. The configuration change of the W slab significantly decreases the H solution energy but has only a modest effect on the H migration energy barrier in comparison with the values in bcc W. The interface enhances the H binding to vacancies in WC layers. Both the interface and configuration adjustment of the W slab reduce the H binding to vacancies on the W side of the interface. Near the Wb/WC interface, H solution energies in both WC and W slabs weakly decrease approaching the interface. The configuration change of the WC slab significantly increases the H solution energy and binding energy to vacancies but decreases the H migration energy barrier in comparison with the values in hcp WC. The H energetics near the W/WC interfaces indicate the likelihood of H localization and diffusion in the W side of the interface, rather than diffusing through the interface into WC layers.},

  doi          = {10.1063/1.5141761},

  journal      = {Journal of Applied Physics},

  number       = 11,

  volume       = 127,

  place        = {United States},

  year         = {Wed Mar 18 00:00:00 EDT 2020},

  month        = {Wed Mar 18 00:00:00 EDT 2020}

}

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Similar Records

Title: First-principles study of hydrogen behavior near W/WC interfaces

Abstract

Citation Formats

Dissolution and diffusion properties of carbon in tungsten journal, October 2010

Generalized Gradient Approximation Made Simple journal, October 1996

Energetics of hydrogen and helium-vacancy complexes in bulk and near surfaces of tungsten: First-principles study journal, June 2018

Interactions between hydrogen and tungsten carbide: a first principles study journal, January 2014

Atoms embedded in an electron gas: Immersion energies journal, September 1981

Model of fuzz formation on a tungsten surface journal, December 2012

Towards suppressing H blistering by investigating the physical origin of the H–He interaction in W journal, October 2010

Projector augmented-wave method journal, December 1994

Thermal Expansion of Tungsten at Low Temperatures journal, August 1971

First-principles simulations of metal-ceramic interface adhesion: Co/WC versus Co/TiC journal, January 2002

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

Optimal Electron Density Mechanism for Hydrogen on the Surface and at a Vacancy in Tungsten journal, July 2012

A review of modelling and simulation of hydrogen behaviour in tungsten at different scales journal, July 2014

Hydrogen retention in ITER relevant mixed material layers journal, June 2009

Influence of sulfur on the adhesion of the nickel/alumina interface journal, June 2003

Effect of carbon on hydrogen behaviour in tungsten: first-principle calculations journal, October 2012

Mechanism of blister formation on tungsten surface journal, September 2003

Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system journal, December 2005

Impacts of carbon impurities in hydrogen plasmas on tungsten blistering journal, December 2003

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

Theoretical study on the electronic properties and stabilities of low-index surfaces of WC polymorphs journal, January 2011

Chemical behavior of energetic deuterium implanted into tungsten carbide journal, February 2006

Adhesion, stability, and bonding at metal/metal-carbide interfaces: Al/WC journal, February 2002

Diffusion of hydrogen in bcc tungsten studied with first principle calculations journal, June 2010

Effects of oxygen addition on physical properties of ZnO thin film grown by radio frequency reactive magnetron sputtering journal, February 2011

First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces journal, April 2019

Effect of interatomic potential on the energetics of hydrogen and helium-vacancy complexes in bulk, or near surfaces of tungsten journal, December 2018

First principles study of hydrogen behaviors in hexagonal tungsten carbide journal, November 2011

The surface energy of metals journal, August 1998

Effect of tungsten microstructure on blister formation by hydrogen and carbon mixed ion beam irradiation journal, August 2004

Vacancy trapping mechanism for hydrogen bubble formation in metal journal, May 2009

Anisotropic Strain Enhanced Hydrogen Solubility in bcc Metals: The Independence on the Sign of Strain journal, September 2012

Stress effects on stability and diffusion of H in W: A first-principles study journal, July 2011

First-principles investigation on the effect of carbon on hydrogen trapping in tungsten journal, August 2011

Theoretical calculations on the adhesion, stability, electronic structure, and bonding of Fe/WC interface journal, April 2011

Interaction of C with vacancy in W: A first-principles study journal, October 2011

First-principles calculation of W/WC interface: Atomic structure, stability and electronic properties journal, January 2015

Structure, stability and diffusion of hydrogen in tungsten: A first-principles study journal, June 2009

Energetics of He and H atoms with vacancies in tungsten: First-principles approach journal, January 2009

Theory of hydrogen interaction with metals journal, March 1987

Investigating behaviours of hydrogen in a tungsten grain boundary by first principles: from dissolution and diffusion to a trapping mechanism journal, January 2010

Sputtering of tungsten by carbon journal, March 1991

Multiple deuterium occupancy of vacancies in Pd and related metals journal, July 1989

Plasma-material interactions in current tokamaks and their implications for next step fusion reactors journal, December 2001

Hydrogen in tungsten: Absorption, diffusion, vacancy trapping, and decohesion journal, February 2010

Dissolution and diffusion properties of carbon in tungsten
journal, October 2010

Generalized Gradient Approximation Made Simple
journal, October 1996

Energetics of hydrogen and helium-vacancy complexes in bulk and near surfaces of tungsten: First-principles study
journal, June 2018

Interactions between hydrogen and tungsten carbide: a first principles study
journal, January 2014

Atoms embedded in an electron gas: Immersion energies
journal, September 1981

Model of fuzz formation on a tungsten surface
journal, December 2012

Towards suppressing H blistering by investigating the physical origin of the H–He interaction in W
journal, October 2010

Projector augmented-wave method
journal, December 1994

Thermal Expansion of Tungsten at Low Temperatures
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First-principles simulations of metal-ceramic interface adhesion: Co/WC versus Co/TiC
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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Optimal Electron Density Mechanism for Hydrogen on the Surface and at a Vacancy in Tungsten
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A review of modelling and simulation of hydrogen behaviour in tungsten at different scales
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Effect of carbon on hydrogen behaviour in tungsten: first-principle calculations
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Mechanism of blister formation on tungsten surface
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Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system
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Impacts of carbon impurities in hydrogen plasmas on tungsten blistering
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From ultrasoft pseudopotentials to the projector augmented-wave method
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Theoretical study on the electronic properties and stabilities of low-index surfaces of WC polymorphs
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Chemical behavior of energetic deuterium implanted into tungsten carbide
journal, February 2006

Adhesion, stability, and bonding at metal/metal-carbide interfaces: Al/WC
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Effects of oxygen addition on physical properties of ZnO thin film grown by radio frequency reactive magnetron sputtering
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First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces
journal, April 2019

Effect of interatomic potential on the energetics of hydrogen and helium-vacancy complexes in bulk, or near surfaces of tungsten
journal, December 2018

First principles study of hydrogen behaviors in hexagonal tungsten carbide
journal, November 2011

The surface energy of metals
journal, August 1998

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Vacancy trapping mechanism for hydrogen bubble formation in metal
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Anisotropic Strain Enhanced Hydrogen Solubility in bcc Metals: The Independence on the Sign of Strain
journal, September 2012

Stress effects on stability and diffusion of H in W: A first-principles study
journal, July 2011

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Theoretical calculations on the adhesion, stability, electronic structure, and bonding of Fe/WC interface
journal, April 2011

Interaction of C with vacancy in W: A first-principles study
journal, October 2011

First-principles calculation of W/WC interface: Atomic structure, stability and electronic properties
journal, January 2015

Structure, stability and diffusion of hydrogen in tungsten: A first-principles study
journal, June 2009

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journal, January 2009

Theory of hydrogen interaction with metals
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journal, January 2010

Sputtering of tungsten by carbon
journal, March 1991

Multiple deuterium occupancy of vacancies in Pd and related metals
journal, July 1989

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