Ab initio theory of noble gas atoms in bcc transition metals

Jiang, Chao; Zhang, Yongfeng; Gao, Yipeng; Gan, Jian

doi:10.1039/C8CP01817K

Title: Ab initio theory of noble gas atoms in bcc transition metals

Abstract

Systematic ab initio calculations based on density functional theory have been performed to gain fundamental understanding of the interactions between noble gas atoms (He, Ne, Ar and Kr) and bcc transition metals in groups 5B (V, Nb and Ta), 6B (Cr, Mo and W) and 8B (Fe).

Authors:

^[1];

^[1]

Idaho National Lab. (INL), Idaho Falls, ID (United States)

Publication Date:: Tue Jun 05 00:00:00 EDT 2018

Research Org.:: Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1631715

Alternate Identifier(s):: OSTI ID: 1454638

Report Number(s):: INL/JOU-18-44577-Rev000
Journal ID: ISSN 1463-9076; PPCPFQ; TRN: US2201017

Grant/Contract Number:: AC07-05ID14517; FWP #C000-14-003

Resource Type:: Accepted Manuscript

Journal Name:: Physical Chemistry Chemical Physics. PCCP

Additional Journal Information:: Journal Volume: 20; Journal Issue: 25; Journal ID: ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; noble gas; metal; ab initio

Citation Formats


                    Jiang, Chao, Zhang, Yongfeng, Gao, Yipeng, and Gan, Jian. Ab initio theory of noble gas atoms in bcc transition metals.  United States: N. p., 2018. 
Web.  doi:10.1039/C8CP01817K.

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                    Jiang, Chao, Zhang, Yongfeng, Gao, Yipeng, & Gan, Jian. Ab initio theory of noble gas atoms in bcc transition metals.  United States.  https://doi.org/10.1039/C8CP01817K

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                    Jiang, Chao, Zhang, Yongfeng, Gao, Yipeng, and Gan, Jian. Tue .  
"Ab initio theory of noble gas atoms in bcc transition metals".  United States.  https://doi.org/10.1039/C8CP01817K.  https://www.osti.gov/servlets/purl/1631715.

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@article{osti_1631715,

  title        = {Ab initio theory of noble gas atoms in bcc transition metals},

  author       = {Jiang, Chao and Zhang, Yongfeng and Gao, Yipeng and Gan, Jian},

  abstractNote = {Systematic ab initio calculations based on density functional theory have been performed to gain fundamental understanding of the interactions between noble gas atoms (He, Ne, Ar and Kr) and bcc transition metals in groups 5B (V, Nb and Ta), 6B (Cr, Mo and W) and 8B (Fe).},

  doi          = {10.1039/C8CP01817K},

  journal      = {Physical Chemistry Chemical Physics. PCCP},

  number       = 25,

  volume       = 20,

  place        = {United States},

  year         = {Tue Jun 05 00:00:00 EDT 2018},

  month        = {Tue Jun 05 00:00:00 EDT 2018}

}

Copy to clipboard

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Title: Ab initio theory of noble gas atoms in bcc transition metals

Abstract

Citation Formats

Self-trapping of helium in metals journal, November 1981

Generalized Gradient Approximation Made Simple journal, October 1996

Magnetic Interactions Influence the Properties of Helium Defects in Iron journal, February 2005

Self-interstitial atom defects in bcc transition metals: Group-specific trends journal, January 2006

Numerical simulations and modeling of the stability of noble gas atoms in interaction with vacancies in silicon journal, December 2014

Dependence of the He-Scattering Potential at Surfaces on the Surface-Electron-Density Profile journal, September 1980

Gas-bubble superlattice formation in bcc metals journal, March 1995

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

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

Transmission electron microscopy characterization of irradiated U–7Mo/Al–2Si dispersion fuel journal, January 2010

Microscopic analysis of interatomic forces in transition metals with lattice distortions journal, December 1983

First-principles investigation of possible clustering of noble gas atoms implanted in bcc tungsten journal, November 2013

Migration Energy of He in W Revisited by Ab Initio Calculations journal, November 2006

Ferritic/martensitic steels for next-generation reactors journal, September 2007

The lattice response to embedding of helium impurities in BCC metals journal, December 1985

Helium bubble nucleation in bcc iron studied by kinetic Monte Carlo simulations journal, April 2007

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

Ab initio study of helium in α − Fe : Dissolution, migration, and clustering with vacancies journal, August 2005

First-principles theory of the energetics of He defects in bcc transition metals journal, October 2008

Stability and Mobility of Mono- and Di-Interstitials in α -Fe journal, April 2004

TEM characterization of U–7Mo/Al–2Si dispersion fuel irradiated to intermediate and high fission densities journal, May 2012

Repulsive interaction of the helium atom with a metal surface journal, February 1984

Energetics and diffusional properties of He in BCC Mo: An empirical potential for molecular dynamics simulations journal, October 2011

Trapping of He clusters by inert-gas impurities in tungsten: First-principles predictions and experimental validation journal, June 2015

Large bubble-like features ordered on a macrolattice in helium-implanted gold journal, September 1990

First-principles prediction of the thermodynamic stability of xenon in monoclinic, tetragonal, and yttrium-stabilized cubic ZrO 2 journal, February 2011

A stable compound of helium and sodium at high pressure journal, February 2017

Atomistic studies of helium defect properties in bcc iron: Comparison of He–Fe potentials journal, March 2010

Competing Kinetics and He Bubble Morphology in W journal, March 2015

Properties of helium defects in bcc and fcc metals investigated with density functional theory journal, August 2009

First-principles study of vacancy, interstitial, noble gas atom interstitial and vacancy clusters in bcc-W journal, October 2016

Self-trapping of helium in metals
journal, November 1981

Generalized Gradient Approximation Made Simple
journal, October 1996

Magnetic Interactions Influence the Properties of Helium Defects in Iron
journal, February 2005

Self-interstitial atom defects in bcc transition metals: Group-specific trends
journal, January 2006

Numerical simulations and modeling of the stability of noble gas atoms in interaction with vacancies in silicon
journal, December 2014

Dependence of the He-Scattering Potential at Surfaces on the Surface-Electron-Density Profile
journal, September 1980

Gas-bubble superlattice formation in bcc metals
journal, March 1995

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

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

Transmission electron microscopy characterization of irradiated U–7Mo/Al–2Si dispersion fuel
journal, January 2010

Microscopic analysis of interatomic forces in transition metals with lattice distortions
journal, December 1983

First-principles investigation of possible clustering of noble gas atoms implanted in bcc tungsten
journal, November 2013

Migration Energy of He in W Revisited by Ab Initio Calculations
journal, November 2006

Ferritic/martensitic steels for next-generation reactors
journal, September 2007

The lattice response to embedding of helium impurities in BCC metals
journal, December 1985

Helium bubble nucleation in bcc iron studied by kinetic Monte Carlo simulations
journal, April 2007

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

Ab initio study of helium in $α − Fe$ : Dissolution, migration, and clustering with vacancies
journal, August 2005

First-principles theory of the energetics of He defects in bcc transition metals
journal, October 2008

Stability and Mobility of Mono- and Di-Interstitials in $α$ -Fe
journal, April 2004

TEM characterization of U–7Mo/Al–2Si dispersion fuel irradiated to intermediate and high fission densities
journal, May 2012

Repulsive interaction of the helium atom with a metal surface
journal, February 1984

Energetics and diffusional properties of He in BCC Mo: An empirical potential for molecular dynamics simulations
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Trapping of He clusters by inert-gas impurities in tungsten: First-principles predictions and experimental validation
journal, June 2015

Large bubble-like features ordered on a macrolattice in helium-implanted gold
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A stable compound of helium and sodium at high pressure
journal, February 2017

Atomistic studies of helium defect properties in bcc iron: Comparison of He–Fe potentials
journal, March 2010

Competing Kinetics and He Bubble Morphology in W
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Properties of helium defects in bcc and fcc metals investigated with density functional theory
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First-principles study of vacancy, interstitial, noble gas atom interstitial and vacancy clusters in bcc-W
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