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

Journal Article · Thu Aug 16 00:00:00 EDT 2018 · Physical Review Applied

DOI:https://doi.org/10.1103/PhysRevApplied.10.024021· OSTI ID:1477248

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)

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.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

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

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

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

OSTI ID:: 1477248

Alternate ID(s):: OSTI ID: 1464864

Report Number(s):: IS-J 9571; PRAHB2

Journal Information:: Physical Review Applied, Vol. 10, Issue 2; ISSN 2331-7019

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 10 works

Citation information provided by
Web of Science

References (38)

Ceramic breeder materials: Status and needs Johnson, C. E.; Noda, K.; Roux, N. Journal of Nuclear Materials, Vol. 258-263 https://doi.org/10.1016/S0022-3115(98)00357-2	journal	October 1998
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
IFMIF specifications from the users point of view Garin, P.; Diegele, E.; Heidinger, R. Fusion Engineering and Design, Vol. 86, Issue 6-8 https://doi.org/10.1016/j.fusengdes.2011.01.109	journal	October 2011
Structural, electronic properties and chemical bonding in protonated lithium metallates Li2−x H x MO3 (M = Ti, Zr, Sn) Shein, I. R.; Denisova, T. A.; Baklanova, Ya. V. Journal of Structural Chemistry, Vol. 52, Issue 6 https://doi.org/10.1134/S0022476611060011	journal	December 2011
Tritium release behavior from neutron-irradiated Li2TiO3 single crystal Tanifuji, Takaaki; Yamaki, Daiju; Nasu, Shoichi Journal of Nuclear Materials, Vol. 258-263 https://doi.org/10.1016/S0022-3115(98)00103-2	journal	October 1998
Correlation between annihilation of radiation defects and tritium release in Li2TiO3 Oyaidzu, Makoto; Morimoto, Yasutomi; Kodama, Hiroshi Journal of Nuclear Materials, Vol. 329-333 https://doi.org/10.1016/j.jnucmat.2004.04.223	journal	August 2004
Theoretical study of two possible occupation sites for tritium atoms in lithium titanate Padilla-Campos, Luis Journal of Molecular Structure: THEOCHEM, Vol. 580, Issue 1-3 https://doi.org/10.1016/S0166-1280(01)00600-5	journal	March 2002
Recent developments of solid breeder fabrication Knitter, R.; Chaudhuri, P.; Feng, Y. J. Journal of Nuclear Materials, Vol. 442, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.02.060	journal	November 2013
Combined ^6,7 Li NMR and Molecular Dynamics Study of Li Diffusion in Li ₂ TiO ₃ Vijayakumar, M.; Kerisit, Sebastien; Yang, Zhenguo The Journal of Physical Chemistry C, Vol. 113, Issue 46 https://doi.org/10.1021/jp9072125	journal	October 2009
First-principles calculations of solubilities and doping limits: Li, Na, and N in ZnSe Van de Walle, Chris G.; Laks, D. B.; Neumark, G. F. Physical Review B, Vol. 47, Issue 15 https://doi.org/10.1103/PhysRevB.47.9425	journal	April 1993
Release kinetics of tritium generated in lithium-enriched Li2+xTiO3 by thermal neutron irradiation Kobayashi, Makoto; Kawasaki, Kiyotaka; Fujishima, Tetsuo Fusion Engineering and Design, Vol. 87, Issue 5-6 https://doi.org/10.1016/j.fusengdes.2011.12.020	journal	August 2012
Kinetics of tritium release from irradiated Li2TiO3 pebbles in out-of-pile TPD tests Alvani, C.; Casadio, St.; Casadio, S. Fusion Engineering and Design, Vol. 69, Issue 1-4 https://doi.org/10.1016/S0920-3796(03)00354-5	journal	September 2003
The kinetics that govern the release of tritium from neutron-irradiated lithium oxide Bertone, Peter C. Journal of Nuclear Materials, Vol. 151, Issue 3 https://doi.org/10.1016/0022-3115(88)90022-0	journal	February 1988
Migration of hydrogen isotopes in lithium metatitanate Kobayashi, Makoto; Oya, Yasuhisa; Okuno, Kenji Journal of Nuclear Materials, Vol. 439, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.04.020	journal	August 2013
Tritium Solubility in Li ₂ TiO ₃ from First-Principles Simulations Murphy, Samuel T. The Journal of Physical Chemistry C, Vol. 118, Issue 51 https://doi.org/10.1021/jp508875y	journal	December 2014
A theoretical investigation of occupation sites for tritium atoms in lithium titanate Padilla-Campos, Luis Journal of Molecular Structure: THEOCHEM, Vol. 621, Issue 1-2 https://doi.org/10.1016/S0166-1280(02)00538-9	journal	February 2003
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion Zhang, S.; Northrup, John Physical Review Letters, Vol. 67, Issue 17 https://doi.org/10.1103/PhysRevLett.67.2339	journal	October 1991
Tritium behavior in lithium ceramics Johnson, C. E. Journal of Nuclear Materials, Vol. 270, Issue 1-2 https://doi.org/10.1016/S0022-3115(98)00905-2	journal	April 1999
First-principles calculations for point defects in solids Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann Reviews of Modern Physics, Vol. 86, Issue 1 https://doi.org/10.1103/RevModPhys.86.253	journal	March 2014
The nature of the hydrated excess proton in water Marx, Dominik; Tuckerman, Mark E.; Hutter, Jürg Nature, Vol. 397, Issue 6720 https://doi.org/10.1038/17579	journal	February 1999
Tritium diffusivity in crystal grain of Li2TiO3 and tritium release behavior under several purge gas conditions Kinjyo, T.; Nishikawa, M.; Enoeda, M. Fusion Engineering and Design, Vol. 83, Issue 4 https://doi.org/10.1016/j.fusengdes.2007.11.011	journal	May 2008
A fast and robust algorithm for Bader decomposition of charge density Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes Computational Materials Science, Vol. 36, Issue 3 https://doi.org/10.1016/j.commatsci.2005.04.010	journal	June 2006
Functional materials for breeding blankets—status and developments Konishi, S.; Enoeda, M.; Nakamichi, M. Nuclear Fusion, Vol. 57, Issue 9 https://doi.org/10.1088/1741-4326/aa7e4e	journal	August 2017
Density functional theory study of the structural, electronic, lattice dynamical, and thermodynamic properties of Li $_{4}$ SiO $_{4}$ and its capability for CO $_{2}$ capture Duan, Yuhua; Parlinski, K. Physical Review B, Vol. 84, Issue 10 https://doi.org/10.1103/PhysRevB.84.104113	journal	September 2011
Tritium release kinetics from Li2TiO3 pebbles as prepared by soft-wet-chemistry Casadio, S.; van der Laan, J. G.; Alvani, C. Journal of Nuclear Materials, Vol. 329-333 https://doi.org/10.1016/j.jnucmat.2004.04.237	journal	August 2004
Nuclear Quantum Effects in Water Reorientation and Hydrogen-Bond Dynamics Wilkins, David M.; Manolopoulos, David E.; Pipolo, Silvio The Journal of Physical Chemistry Letters, Vol. 8, Issue 12 https://doi.org/10.1021/acs.jpclett.7b00979	journal	May 2017
Defect crystal structure of new TiO(OH)2 hydroxide and related lithium salt Li2TiO3 Tarakina, Nadezda V.; Neder, Reinhard B.; Denisova, Tatyana A. Dalton Transactions, Vol. 39, Issue 35 https://doi.org/10.1039/c0dt00354a	journal	January 2010
Crystal growth and structure refinement of monoclinic Li2TiO3 Kataoka, Kunimitsu; Takahashi, Yasuhiko; Kijima, Norihito Materials Research Bulletin, Vol. 44, Issue 1 https://doi.org/10.1016/j.materresbull.2008.03.015	journal	January 2009
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Tritium migration in the materials proposed for fusion reactors: Li2TiO3 and beryllium Kulsartov, T. V.; Gordienko, Yu. N.; Tazhibayeva, I. L. Journal of Nuclear Materials, Vol. 442, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.03.036	journal	November 2013
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Extremely slow Li ion dynamics in monoclinic Li2TiO3—probing macroscopic jump diffusion via7Li NMR stimulated echoes Ruprecht, Benjamin; Wilkening, Martin; Uecker, Reinhard Physical Chemistry Chemical Physics, Vol. 14, Issue 34 https://doi.org/10.1039/c2cp41662j	journal	January 2012
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1323224	journal	December 2000
Rationale for mixing exact exchange with density functional approximations Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985 https://doi.org/10.1063/1.472933	journal	December 1996
Release behavior of hydrogen isotopes thermally sorbed in Li2TiO3 single crystal Zhu, Deqiong; Oda, Takuji; Shono, Yohei Journal of Nuclear Materials, Vol. 442, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.02.062	journal	November 2013
Status and perspective of the R&D on ceramic breeder materials for testing in ITER Ying, A.; Akiba, M.; Boccaccini, L. V. Journal of Nuclear Materials, Vol. 367-370 https://doi.org/10.1016/j.jnucmat.2007.03.240	journal	August 2007

Cited By (1)

Isotope effect on hydrogen bond symmetrization in hydrogen and deuterium fluoride crystals by molecular dynamics simulation Dammak, Hichem; Brieuc, Fabien; Geneste, Grégory Physical Chemistry Chemical Physics, Vol. 21, Issue 6 https://doi.org/10.1039/c8cp06949b	journal	January 2019

Similar Records

Adsorption, intercalation, diffusion, and adhesion of Cu at the

2 H - Mo S_{2}

(0001) surface from first-principles calculations

Journal Article · Fri Feb 21 00:00:00 EST 2020 · Physical Review Research · OSTI ID:1477248

Han, Yong; Tringides, Michael C.; Evans, James W.; +1 more

Thermodynamic Stabilities of Perfect and Vacancy-Defected Li₂TiO₃ (001) Surfaces From First-Principles Analyses

Journal Article · Fri May 31 00:00:00 EDT 2019 · Physical Review Applied · OSTI ID:1477248

Jiang, Yan; Shi, Yanli; Xiang, Xiaogang; +4 more

Diffusion Monte Carlo study of

O_{2}

adsorption on single layer graphene

Journal Article · Fri Aug 23 00:00:00 EDT 2019 · Physical Review B · OSTI ID:1477248

Shin, Hyeondeok; Luo, Ye; Benali, Anouar; +1 more

Related Subjects

70 PLASMA PHYSICS AND FUSION TECHNOLOGY

Title: Anisotropic Diffusion of a Charged Tritium Interstitial in Li 2 Ti O 3 from First-Principles Calculations

Citation Formats

References (38)

Cited By (1)

Similar Records

Related Subjects

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