Anisotropic Diffusion of a Charged Tritium Interstitial in Li2TiO3 from First-Principles Calculations

Shi, Yanli; Qi, Jianqi; Han, Yong; Lu, Tiecheng

doi:10.1103/PhysRevApplied.10.024021

Title: Anisotropic Diffusion of a Charged Tritium Interstitial in ${Li}_{2} Ti O_{3}$ from First-Principles Calculations

Abstract

Tritium diffusion in the nuclear fusion reactor breeder material Li₂TiO₃ is a fundamentally important process for the tritium release kinetics. The energy barrier of tritium diffusion in Li₂TiO₃ was reported with a considerable uncertainty in previous experiments. Here, we perform the systematic density-functional-theory (DFT) studies for the diffusion processes of a positively-charged tritium, which is the most preferable charge state of the tritium interstitial in a single Li₂TiO₃ crystal. By calculating various local-diffusion minimum-energy paths, we find that the diffusion of the tritium is strongly anisotropic along different crystalline directions. The most favorable diffusion paths appear within a Li₆ atomic single layer of Li₂TiO₃ and the corresponding DFT diffusion barrier is 0.281 eV, while the diffusion barrier for most favorable diffusion paths crossing a Li₂Ti₄ atomic layer is 0.868 eV.

Authors:

Shi, Yanli ^[1]; Qi, Jianqi ^[1]; Han, Yong ^[2]; Lu, Tiecheng ^[1]

Sichuan Univ., Chengdu (China)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

Publication Date:: Thu Aug 16 00:00:00 EDT 2018

Research Org.:: Ames Lab., Ames, IA (United States)

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

OSTI Identifier:: 1477248

Alternate Identifier(s):: OSTI ID: 1464864

Report Number(s):: IS-J 9571
Journal ID: ISSN 2331-7019; PRAHB2

Grant/Contract Number:: 11145006; 91326103; AC02-07CH111358; ACI-1548562; 2014GB125002; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Applied

Additional Journal Information:: Journal Volume: 10; Journal Issue: 2; Journal ID: ISSN 2331-7019

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 70 PLASMA PHYSICS AND FUSION TECHNOLOGY

Citation Formats


                    Shi, Yanli, Qi, Jianqi, Han, Yong, and Lu, Tiecheng. Anisotropic Diffusion of a Charged Tritium Interstitial in Li2TiO3 from First-Principles Calculations.  United States: N. p., 2018. 
Web.  doi:10.1103/PhysRevApplied.10.024021.

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                    Shi, Yanli, Qi, Jianqi, Han, Yong, & Lu, Tiecheng. Anisotropic Diffusion of a Charged Tritium Interstitial in Li2TiO3 from First-Principles Calculations.  United States.  https://doi.org/10.1103/PhysRevApplied.10.024021

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                    Shi, Yanli, Qi, Jianqi, Han, Yong, and Lu, Tiecheng. Thu .  
"Anisotropic Diffusion of a Charged Tritium Interstitial in Li2TiO3 from First-Principles Calculations".  United States.  https://doi.org/10.1103/PhysRevApplied.10.024021.  https://www.osti.gov/servlets/purl/1477248.

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@article{osti_1477248,

  title        = {Anisotropic Diffusion of a Charged Tritium Interstitial in Li2TiO3 from First-Principles Calculations},

  author       = {Shi, Yanli and Qi, Jianqi and Han, Yong and Lu, Tiecheng},

  abstractNote = {Tritium diffusion in the nuclear fusion reactor breeder material Li2TiO3 is a fundamentally important process for the tritium release kinetics. The energy barrier of tritium diffusion in Li2TiO3 was reported with a considerable uncertainty in previous experiments. Here, we perform the systematic density-functional-theory (DFT) studies for the diffusion processes of a positively-charged tritium, which is the most preferable charge state of the tritium interstitial in a single Li2TiO3 crystal. By calculating various local-diffusion minimum-energy paths, we find that the diffusion of the tritium is strongly anisotropic along different crystalline directions. The most favorable diffusion paths appear within a Li6 atomic single layer of Li2TiO3 and the corresponding DFT diffusion barrier is 0.281 eV, while the diffusion barrier for most favorable diffusion paths crossing a Li2Ti4 atomic layer is 0.868 eV.},

  doi          = {10.1103/PhysRevApplied.10.024021},

  journal      = {Physical Review Applied},

  number       = 2,

  volume       = 10,

  place        = {United States},

  year         = {Thu Aug 16 00:00:00 EDT 2018},

  month        = {Thu Aug 16 00:00:00 EDT 2018}

}

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Works referencing / citing this record:

Isotope effect on hydrogen bond symmetrization in hydrogen and deuterium fluoride crystals by molecular dynamics simulation
journal, January 2019

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Physical Chemistry Chemical Physics, Vol. 21, Issue 6
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Title: Anisotropic Diffusion of a Charged Tritium Interstitial in Li 2 Ti O 3 from First-Principles Calculations

Abstract

Citation Formats

Ceramic breeder materials: Status and needs journal, October 1998

Generalized Gradient Approximation Made Simple journal, October 1996

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First-principles calculations of solubilities and doping limits: Li, Na, and N in ZnSe journal, April 1993

Release kinetics of tritium generated in lithium-enriched Li2+xTiO3 by thermal neutron irradiation journal, August 2012

Kinetics of tritium release from irradiated Li2TiO3 pebbles in out-of-pile TPD tests journal, September 2003

The kinetics that govern the release of tritium from neutron-irradiated lithium oxide journal, February 1988

Migration of hydrogen isotopes in lithium metatitanate journal, August 2013

Tritium Solubility in Li 2 TiO 3 from First-Principles Simulations journal, December 2014

A theoretical investigation of occupation sites for tritium atoms in lithium titanate journal, February 2003

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

Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion journal, October 1991

Tritium behavior in lithium ceramics journal, April 1999

First-principles calculations for point defects in solids journal, March 2014

The nature of the hydrated excess proton in water journal, February 1999

Tritium diffusivity in crystal grain of Li2TiO3 and tritium release behavior under several purge gas conditions journal, May 2008

A fast and robust algorithm for Bader decomposition of charge density journal, June 2006

Functional materials for breeding blankets—status and developments journal, August 2017

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Nuclear Quantum Effects in Water Reorientation and Hydrogen-Bond Dynamics journal, May 2017

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Ab initiomolecular dynamics for liquid metals journal, January 1993

Tritium migration in the materials proposed for fusion reactors: Li2TiO3 and beryllium journal, November 2013

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

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Rationale for mixing exact exchange with density functional approximations journal, December 1996

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Status and perspective of the R&D on ceramic breeder materials for testing in ITER journal, August 2007

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Title: Anisotropic Diffusion of a Charged Tritium Interstitial in ${Li}_{2} Ti O_{3}$ from First-Principles Calculations

Ceramic breeder materials: Status and needs
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Generalized Gradient Approximation Made Simple
journal, October 1996

IFMIF specifications from the users point of view
journal, October 2011

Structural, electronic properties and chemical bonding in protonated lithium metallates Li2−x H x MO3 (M = Ti, Zr, Sn)
journal, December 2011

Tritium release behavior from neutron-irradiated Li2TiO3 single crystal
journal, October 1998

Correlation between annihilation of radiation defects and tritium release in Li2TiO3
journal, August 2004

Theoretical study of two possible occupation sites for tritium atoms in lithium titanate
journal, March 2002

Recent developments of solid breeder fabrication
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Combined ^6,7 Li NMR and Molecular Dynamics Study of Li Diffusion in Li ₂ TiO ₃
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First-principles calculations of solubilities and doping limits: Li, Na, and N in ZnSe
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Release kinetics of tritium generated in lithium-enriched Li2+xTiO3 by thermal neutron irradiation
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Kinetics of tritium release from irradiated Li2TiO3 pebbles in out-of-pile TPD tests
journal, September 2003

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Migration of hydrogen isotopes in lithium metatitanate
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Tritium Solubility in Li ₂ TiO ₃ from First-Principles Simulations
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A theoretical investigation of occupation sites for tritium atoms in lithium titanate
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion
journal, October 1991

Tritium behavior in lithium ceramics
journal, April 1999

First-principles calculations for point defects in solids
journal, March 2014

The nature of the hydrated excess proton in water
journal, February 1999

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A fast and robust algorithm for Bader decomposition of charge density
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Functional materials for breeding blankets—status and developments
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Tritium release kinetics from Li2TiO3 pebbles as prepared by soft-wet-chemistry
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Ab initiomolecular dynamics for liquid metals
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Tritium migration in the materials proposed for fusion reactors: Li2TiO3 and beryllium
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A climbing image nudged elastic band method for finding saddle points and minimum energy paths
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Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

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