Solid breeder material crystal structure evolution due to Li burn up–Loss of crystal stability

G. D. Samolyuk; A. J. Barker; Y. N. Osetskiy; P. D. Edmondson

doi:10.1016/j.scriptamat.2024.116000

Solid breeder material crystal structure evolution due to Li burn up–Loss of crystal stability

G. D. Samolyuk, A. J. Barker, Y. N. Osetskiy, P. D. Edmondson

Microstructural Evolution Modeling

Research output: Contribution to journal › Article › peer-review

Abstract

Solid breeder materials for fusion power plants are subjected to extreme conditions of radiation damage, high temperature and designed component burn-up. The loss of lattice stability of Li₂TiO₃ due to Li burn-up was investigated using first principles-based approaches to aid evaluation of upper limit of component lifetime. The lattice stability is analyzed using calculated phonon dispersion in the Li₂TiO₃ supercell, while Li burn-up is modeled by the introduction of Li-vacancies. It has been determined that the studied ceramic can be structurally stable up to ∼40% of Li atoms burn-up. At 50% burn-up, the negative frequency branch in the phonon dispersion spectrum appears indicating the loss of lattice dynamical stability. Moreover, the structure obtained by introduction of unstable frozen phonons with minima energy amplitude also results in a phonon dispersion with negative branches in the structure obtained. Therefore, the system completely loses stability when approximately half of Li atoms are consumed.

Original language	English
Article number	116000
Journal	Scripta Materialia
Volume	244
DOIs	https://doi.org/10.1016/j.scriptamat.2024.116000
State	Published - Apr 15 2024

Funding

This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05–00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-accessplan ). We thank Dr. Lucas Lindsay, Dr. Henrique Miranda and Dr. Regina Knitter for fruitful discussions. GD and YO acknowledge financial support from the Office of Fusion Energy Sciences, U.S. Department of Energy under contract DE-AC05 – 00OR22725 with UT-Battelle, LLC This research used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy and resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory , operated under Contract No. DE-AC02 – 05CH1123 . PDE was supported in part by the UKAEA’s Hydrogen-3 Advanced Technology (H3AT) division. The authors declare no competing interests.

Keywords

First principles electronic structure
Fusion reactor
Li burnup
Li-ceramic breeder material
Loss of structure stability
Phonon dispersion

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10.1016/j.scriptamat.2024.116000

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title = "Solid breeder material crystal structure evolution due to Li burn up–Loss of crystal stability",

abstract = "Solid breeder materials for fusion power plants are subjected to extreme conditions of radiation damage, high temperature and designed component burn-up. The loss of lattice stability of Li2TiO3 due to Li burn-up was investigated using first principles-based approaches to aid evaluation of upper limit of component lifetime. The lattice stability is analyzed using calculated phonon dispersion in the Li2TiO3 supercell, while Li burn-up is modeled by the introduction of Li-vacancies. It has been determined that the studied ceramic can be structurally stable up to ∼40% of Li atoms burn-up. At 50% burn-up, the negative frequency branch in the phonon dispersion spectrum appears indicating the loss of lattice dynamical stability. Moreover, the structure obtained by introduction of unstable frozen phonons with minima energy amplitude also results in a phonon dispersion with negative branches in the structure obtained. Therefore, the system completely loses stability when approximately half of Li atoms are consumed.",

keywords = "First principles electronic structure, Fusion reactor, Li burnup, Li-ceramic breeder material, Loss of structure stability, Phonon dispersion",

author = "Samolyuk, {G. D.} and Barker, {A. J.} and Osetskiy, {Y. N.} and Edmondson, {P. D.}",

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doi = "10.1016/j.scriptamat.2024.116000",

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AU - Samolyuk, G. D.

AU - Barker, A. J.

AU - Osetskiy, Y. N.

AU - Edmondson, P. D.

PY - 2024/4/15

Y1 - 2024/4/15

N2 - Solid breeder materials for fusion power plants are subjected to extreme conditions of radiation damage, high temperature and designed component burn-up. The loss of lattice stability of Li2TiO3 due to Li burn-up was investigated using first principles-based approaches to aid evaluation of upper limit of component lifetime. The lattice stability is analyzed using calculated phonon dispersion in the Li2TiO3 supercell, while Li burn-up is modeled by the introduction of Li-vacancies. It has been determined that the studied ceramic can be structurally stable up to ∼40% of Li atoms burn-up. At 50% burn-up, the negative frequency branch in the phonon dispersion spectrum appears indicating the loss of lattice dynamical stability. Moreover, the structure obtained by introduction of unstable frozen phonons with minima energy amplitude also results in a phonon dispersion with negative branches in the structure obtained. Therefore, the system completely loses stability when approximately half of Li atoms are consumed.

AB - Solid breeder materials for fusion power plants are subjected to extreme conditions of radiation damage, high temperature and designed component burn-up. The loss of lattice stability of Li2TiO3 due to Li burn-up was investigated using first principles-based approaches to aid evaluation of upper limit of component lifetime. The lattice stability is analyzed using calculated phonon dispersion in the Li2TiO3 supercell, while Li burn-up is modeled by the introduction of Li-vacancies. It has been determined that the studied ceramic can be structurally stable up to ∼40% of Li atoms burn-up. At 50% burn-up, the negative frequency branch in the phonon dispersion spectrum appears indicating the loss of lattice dynamical stability. Moreover, the structure obtained by introduction of unstable frozen phonons with minima energy amplitude also results in a phonon dispersion with negative branches in the structure obtained. Therefore, the system completely loses stability when approximately half of Li atoms are consumed.

KW - First principles electronic structure

KW - Fusion reactor

KW - Li burnup

KW - Li-ceramic breeder material

KW - Loss of structure stability

KW - Phonon dispersion

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VL - 244

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Solid breeder material crystal structure evolution due to Li burn up–Loss of crystal stability

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Keywords

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