Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Ab initio screening of refractory nitrides and carbides for high temperature hydrogen permeation barriers

Journal Article · · Journal of Nuclear Materials
Not provided.
Research Organization:
Idaho National Laboratory (INL), Idaho Falls, ID (United States). Nuclear Science User Facility (NSUF)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC07-05ID14517
OSTI ID:
1981685
Journal Information:
Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Journal Issue: C Vol. 563; ISSN 0022-3115
Publisher:
Elsevier
Country of Publication:
United States
Language:
English

References (85)

Hydrogen isotopes transport parameters in fusion reactor materials journal June 1998
Hydrogen Embrittlement Understood journal March 2015
Diffusion of hydrogen in bcc tungsten studied with first principle calculations journal June 2010
Concentration dependent hydrogen diffusion in tungsten journal October 2016
Hydrogen Impermeability of TiN Films and Its Dependence on Nitrogen Concentration at High Temperatures journal January 2001
Hydrogen in tungsten: Absorption, diffusion, vacancy trapping, and decohesion journal February 2010
Retardation of hydrogen embrittlement of 17-4ph stainless steels by nonmetallic surface layers journal January 1987
Investigating behaviours of hydrogen in a tungsten grain boundary by first principles: from dissolution and diffusion to a trapping mechanism journal January 2010
Phase transformations and microstructural features in hafnium nitrides journal December 2017
Nanostructured thin films for hydrogen-permeation barrier journal July 2015
Solid-state dimer method for calculating solid-solid phase transitions journal May 2014
Interplay between hydrogen and vacancies in α -Fe journal May 2013
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal May 1994
Hydrogen diffusion and trapping in nanocrystalline tungsten journal March 2015
Crystal structures and band gap characters of h-BN polytypes predicted by the dispersion corrected DFT and GW method journal October 2012
Evidence for interstitial hydrogen as the dominant electronic defect in nanometer alumina films journal January 2004
Hydrogen behaviors in molybdenum and tungsten and a generic vacancy trapping mechanism for H bubble formation journal March 2013
The Nature of the Chemical Bond. iv. the Energy of Single Bonds and the Relative Electronegativity of Atoms journal September 1932
Hydrogen Permeation Behavior of Zirconium Nitride Film on Zirconium Hydride journal January 2022
Hydrogen permeability of polycrystalline and monocrystalline molybdenum and tungsten journal January 1975
Characterization of less common nitrides as potential permeation barriers journal February 2019
First-principles study of the stability and diffusion properties of hydrogen in zirconium carbide journal October 2016
Hydrogen diffusion and vacancies formation in tungsten: Density Functional Theory calculations and statistical models journal August 2015
The formation of tritium permeation barriers by CVD journal May 1993
A generalized solid-state nudged elastic band method journal February 2012
A first-principle study on adsorption of atomic hydrogen on the two-dimensional hexagonal boron nitride monolayer journal November 2017
Magnetism without Magnetic Ions: Percolation, Exchange, and Formation Energies of Magnetism-Promoting Intrinsic Defects in CaO journal March 2006
Superlinearly converging dimer method for transition state search journal January 2008
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives journal October 1999
Hydrogen permeation barrier of carbon-doped TiZrN coatings by laser carburization journal September 2021
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Solution and Diffusion of Hydrogen in Tungsten journal May 1969
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal July 2013
Projector augmented-wave method journal December 1994
Tritium/hydrogen barrier development journal March 1995
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Atomic layer deposition of tungsten nitride films as protective barriers to hydrogen journal March 2020
Hydrogen Evolution Reaction Catalyzed by Transition-Metal Nitrides journal October 2017
Hydrogen Embrittlement of Metals: A Primer for the Failure Analyst journal May 2008
Hydrogen adsorption, absorption and diffusion on and in transition metal surfaces: A DFT study journal April 2012
N-Ta (Nitrogen-Tantalum) journal April 2008
Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method journal December 2005
Atomic layer deposited boron nitride nanoscale films act as high temperature hydrogen barriers journal November 2021
Preparation technologies and performance studies of tritium permeation barriers for future nuclear fusion reactors journal December 2020
Characteristic change of hydrogen permeation in stainless steel plate by BN coating journal December 2014
Atomistic simulation of mechanical properties of tungsten-hydrogen system and hydrogen diffusion in tungsten journal February 2020
Hydrogen diffusion in tungsten: A molecular dynamics study journal December 2014
A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal December 2000
Accurate and efficient algorithm for Bader charge integration journal February 2011
Strongly Constrained and Appropriately Normed Semilocal Density Functional journal July 2015
Neutron scattering lengths and cross sections journal January 1992
Rapid communication: Permeability of hydrogen in two-dimensional graphene and hexagonal boron nitride sheets journal September 2018
Improved grid-based algorithm for Bader charge allocation journal January 2007
A fast and robust algorithm for Bader decomposition of charge density journal June 2006
Development of anti-permeation and corrosion barrier coatings for the WCLL breeding blanket of the European DEMO journal September 2021
Graphene coating as a protective barrier against hydrogen embrittlement journal July 2014
Hydrogen permeation barriers: Basic requirements, materials selection, deposition methods, and quality evaluation journal May 2019
Effects of Defects on Hydrogen Diffusion in NbC journal April 2017
H permeation in molybdenum: temperature dependence and compensation effect from first-principles simulation journal July 2019
Behaviour of hydrogen in wide band gap oxides journal May 2014
Surface reactivities of (111), (100), and (110) planes of c-BN: A quantum mechanical approach journal January 2007
Hydrogen embrittlement in uranium journal July 1967
Atomic Radii in Crystals journal November 1964
Analysis of the hydrogen permeation properties of TiN-TiC bilayers deposited on martensitic stainless steel journal September 1996
Formation of titanium nitride produced from nanocrystalline titanium powder under nitrogen atmosphere journal September 2010
Vanadium carbide coating as hydrogen permeation barrier: A DFT study journal March 2019
Mechanism of vacancy formation induced by hydrogen in tungsten journal December 2013
Theoretical Study of Hydrogen Adsorption and Diffusion on TiN(100) Surface journal July 2001
Study of deuterium permeation, retention, and desorption in SiC coatings submitted to relevant conditions for breeder blanket applications: thermal cycling effect under electron irradiation and oxygen exposure journal December 2021
Towards the hydrogen economy? journal August 2007
Use of tungsten single crystals to enhance nuclear reactors structural elements properties journal May 2016
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Ab initiomolecular dynamics for liquid metals journal January 1993
Hydrogen on Tungsten(100): Adsorbate-Induced Surface Reconstruction journal November 1978
Deuterium diffusion through hexagonal boron nitride thin films journal January 2000
A study of deuterium permeation through thin BN films journal May 1997
Structural characterization of boron nitride films journal September 1988
Surface and Subsurface Hydrogen:  Adsorption Properties on Transition Metals and Near-Surface Alloys journal March 2005
The N-Zr (Nitrogen-Zirconium) System journal August 1994
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points journal December 2000
Phase Diagram of the B–BN System at Pressures up to 24 GPa: Experimental Study and Thermodynamic Analysis journal April 2018
Interstitial Atomic Diffusion Coefficients journal October 1949
Periodic DFT and Atomistic Thermodynamic Modeling of Reactivity of H2, O2, and H2O Molecules on Bare and Oxygen Modified ZrC (100) Surface journal June 2014
Effect of vacancy on the dissolution and diffusion properties of hydrogen and helium in molybdenum journal February 2013
Hydrogen in tungsten as plasma-facing material journal December 2011

Similar Records

Ab Initio Energetic Barriers of Gas Permeation across Nanoporous Graphene
Journal Article · 2021 · ACS Applied Materials and Interfaces · OSTI ID:1850443

Atomic layer deposited boron nitride nanoscale films act as high temperature hydrogen barriers
Journal Article · 2021 · Applied Surface Science · OSTI ID:1805077

High-throughput thermodynamic screening of carbide/refractory metal cermets for ultra-high temperature applications
Journal Article · 2019 · Calphad · OSTI ID:1567000