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Article ; Online: Inferring relative dose-dependent color center populations in proton irradiated thoria single crystals using optical spectroscopy.

Khanolkar, Amey / Dennett, Cody A / Hua, Zilong / Mann, J Matthew / Hurley, David H / Khafizov, Marat

Physical chemistry chemical physics : PCCP

2022 Volume 24, Issue 10, Page(s) 6133–6145

Abstract: We have utilized photoluminescence spectroscopy and optical ellipsometry to characterize the dose-dependence of the photoluminescence emission intensity and changes in optical absorption of thoria single crystals subject to irradiation with energetic ... ...

Abstract	We have utilized photoluminescence spectroscopy and optical ellipsometry to characterize the dose-dependence of the photoluminescence emission intensity and changes in optical absorption of thoria single crystals subject to irradiation with energetic protons at room- and elevated-temperatures. The photoluminescence peaks and the optical absorption bands are attributed to creation of new electronic states emerging from defects resulting from displacement damage. These bands are most likely associated with electrons trapped at the oxygen vacancy sites similar to color centers formed in other irradiated oxides and halides. Our experimental observations are supported by a standard density functional theory calculation of the electronic structure in pristine and oxygen vacancy-bearing thoria crystals. The dose-dependence of the intensity of the photoluminescence peaks is used to parameterize a rate theory model that estimates the concentration of color centers in the irradiated crystals. This parameterization provides optimized migration barrier parameters for oxygen interstitials and vacancies that simultaneously capture the optical response of the crystals irradiated at room- and elevated-temperature. These optical spectroscopy techniques offer a promising pathway to characterize the population of color centers formed at the sites of oxygen anion vacancies, particularly in irradiated nuclear fuels, where atomic-level defects cannot be readily imaged using electron microscopy. When combined with other direct and indirect characterization tools, our approach can provide new insight into defect formation and accumulation in energy materials over single atomic to extended length scales.
Language	English
Publishing date	2022-03-09
Publishing country	England
Document type	Journal Article
ZDB-ID	1476244-4
ISSN	1463-9084 ; 1463-9076
ISSN (online)	1463-9084
ISSN	1463-9076
DOI	10.1039/d1cp05191a
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: In-Situ Transmission Electron Microscopy Study of the Evolution of Extended Defects in Oxide Nuclear Fuels.

Bawane, Kaustubh / He, Lingfeng / Kombaiah, Boopathy / Mann, J Matthew / Shao, Lin / Khafizov, Marat / Hurley, David H

Microscopy and microanalysis : the official journal of Microscopy Society of America, Microbeam Analysis Society, Microscopical Society of Canada

2023 Volume 29, Issue Supplement_1, Page(s) 1561–1562

Language	English
Publishing date	2023-08-23
Publishing country	England
Document type	Journal Article
ZDB-ID	1385710-1
ISSN	1435-8115 ; 1431-9276
ISSN (online)	1435-8115
ISSN	1431-9276
DOI	10.1093/micmic/ozad067.803
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Book ; Online: Temperature-dependent elastic constants of thorium dioxide probed using time-domain Brillouin scattering

Khanolkar, Amey / Wang, Yuzhou / Dennett, Cody A. / Hua, Zilong / Mann, J. Matthew / Khafizov, Marat / Hurley, David H.

2023

Abstract: We report the adiabatic elastic constants of single-crystal thorium dioxide over a temperature range of 77 - 350 K. Time-domain Brillouin scattering (TDBS), an all-optical, non-contact picosecond ultrasonic technique, is used to generate and detect ... ...

Abstract	We report the adiabatic elastic constants of single-crystal thorium dioxide over a temperature range of 77 - 350 K. Time-domain Brillouin scattering (TDBS), an all-optical, non-contact picosecond ultrasonic technique, is used to generate and detect coherent acoustic phonons that propagate in the bulk perpendicular to the surface of the crystal. These coherent acoustic lattice vibrations have been monitored in two hydrothermally grown single-crystal thorium dioxide samples along the (100) and (311) crystallographic directions. The three independent elastic constants of the cubic crystal (C11, C12 and C44) are determined from the measured bulk acoustic velocities. The longitudinal wave along the (100) orientation provided a direct measurement of C11. Measurement of C44 and C12 was achieved by enhancing the intensity of quasi-shear mode in a (311) oriented crystal by adjusting the polarization angle relative to the crystal axes. We find the magnitude of softening of the three elastic constants to be ~2.5% over the measured temperature range. Good agreement is found between the measured elastic constants with previously reported values at room temperature, and between the measured temperature-dependent bulk modulus with calculated values. We find that semi-empirical models capturing lattice anharmonicity adequately reproduce the observed trend. We also determine the acoustic Gruneisen anharmonicity parameter from the experimentally derived temperature-dependent bulk modulus and previously reported temperature-dependent values of volume thermal expansion coefficient and heat capacity. This work presents measurements of the temperature-dependent elasticity in single-crystal thorium dioxide at cryogenic temperature and provides a basis for testing ab initio theoretical models and evaluating the impact of anharmonicity on thermophysical properties. Comment: Manuscript submitted to a peer-reviewed journal
Keywords	Condensed Matter - Materials Science ; Physics - Applied Physics ; N/A
Subject code	530
Publishing date	2023-03-02
Publishing country	us
Document type	Book ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Influence of field conditions on quantitative analysis of single crystal thorium dioxide by atom probe tomography.

Sen, Amrita / Bachhav, Mukesh / Vurpillot, Francois / Mann, J Matthew / Morgan, Phyllis K / Prusnick, Timothy A / Wharry, Janelle P

Ultramicroscopy

2020 Volume 220, Page(s) 113167

Abstract: Atom probe tomography (APT), a 3D microscopy technique, has great potential to reveal atomic scale compositional variations, such as those associated with irradiation damage. However, obtaining accurate compositional quantification by APT for high ... ...

Abstract	Atom probe tomography (APT), a 3D microscopy technique, has great potential to reveal atomic scale compositional variations, such as those associated with irradiation damage. However, obtaining accurate compositional quantification by APT for high bandgap materials is a longstanding challenge, given the sensitivity to field evaporation parameters and inconsistent behaviors across different oxides. This study investigates the influence of APT laser energy and specimen base temperature on compositional accuracy in single crystal thoria (ThO
Language	English
Publishing date	2020-11-09
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	1479043-9
ISSN	1879-2723 ; 0304-3991
ISSN (online)	1879-2723
ISSN	0304-3991
DOI	10.1016/j.ultramic.2020.113167
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Book ; Online: Thermal conductivity suppression in uranium-doped thorium dioxide due to phonon resonant scattering

Hua, Zilong / Adnan, Saqeeb / Khanolkar, Amey R. / Rickert, Karl / Turner, David B. / Prusnick, Timothy A. / Mann, J. Matthew / Hurley, David H. / Khafizov, Marat / Dennett, Cody A.

2023

Abstract: In this work, the thermal transport properties of thorium dioxide (ThO$_2$, thoria) with low levels of substitutional uranium (U) doping are explored. We observe strong indications of resonant phonon scattering, an interaction between phonons and ... ...

Abstract	In this work, the thermal transport properties of thorium dioxide (ThO$_2$, thoria) with low levels of substitutional uranium (U) doping are explored. We observe strong indications of resonant phonon scattering, an interaction between phonons and electronic degrees of freedom, induced by this doping in addition to common ``impurity'' scattering due to mass and interatomic force constant differences. Uranium doping levels of 6\%, 9\%, and 16\% were studied in a single hydrothermally synthesized U-doped thoria crystal with spatially-varying U doping levels. Within this crystal, isoconcentration regions with relatively uniform doping were located for local thermal conductivity measurements using a thermoreflectance technique. The measured thermal conductivity profiles in the temperature range of 77--300~K are compared to predictions of an analytical Klemens-Callaway thermal conductivity model to identify impacts from different phonon scattering mechanisms. Highly suppressed thermal conductivity at cryogenic temperatures at these doping levels suggests that phonon resonant scattering plays an important role in thermal conductivity reduction in U-doped thoria. Comment: 7 pages, 4 figures
Keywords	Condensed Matter - Materials Science ; Condensed Matter - Strongly Correlated Electrons
Publishing date	2023-03-02
Publishing country	us
Document type	Book ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: The lattice stiffening transition in UO

Young, Christopher / Petrosky, James / Mann, J Matthew / Hunt, Eric M / Turner, David / Dowben, Peter A

Journal of physics. Condensed matter : an Institute of Physics journal

2017 Volume 29, Issue 3, Page(s) 35005

Abstract: The effective Debye temperatures ([Formula: see text]) of the surface region of ... ...

Abstract	The effective Debye temperatures ([Formula: see text]) of the surface region of UO
Language	English
Publishing date	2017-01-25
Publishing country	England
Document type	Journal Article
ZDB-ID	1472968-4
ISSN	1361-648X ; 0953-8984
ISSN (online)	1361-648X
ISSN	0953-8984
DOI	10.1088/1361-648X/29/3/035005
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Book ; Online: The generalized quasiharmonic approximation via space group irreducible derivatives

Mathis, Mark A. / Khanolkar, Amey / Fu, Lyuwen / Bryan, Matthew S. / Dennett, Cody A. / Rickert, Karl / Mann, J. Matthew / Winn, Barry / Abernathy, Douglas L. / Manley, Michael E. / Hurley, David H. / Marianetti, Chris A.

2022

Abstract: The quasiharmonic approximation (QHA) is the simplest nontrivial approximation for interacting phonons under constant pressure, bringing the effects of anharmonicity into temperature dependent observables. Nonetheless, the QHA is often implemented with ... ...

Abstract	The quasiharmonic approximation (QHA) is the simplest nontrivial approximation for interacting phonons under constant pressure, bringing the effects of anharmonicity into temperature dependent observables. Nonetheless, the QHA is often implemented with additional approximations due to the complexity of computing phonons under arbitrary strains, and the generalized QHA, which employs constant stress boundary conditions, has not been completely developed. Here we formulate the generalized QHA, providing a practical algorithm for computing the strain state and other observables as a function of temperature and true stress. We circumvent the complexity of computing phonons under arbitrary strains by employing irreducible second order displacement derivatives of the Born-Oppenheimer potential and their strain dependence, which are efficiently and precisely computed using the lone irreducible derivative approach. We formulate two complementary strain parametrizations: a discretized strain grid interpolation and a Taylor series expansion in symmetrized strain. We illustrate our approach by evaluating the temperature and pressure dependence of the elastic constant tensor and the thermal expansion in thoria (ThO$_2$) using density functional theory with three exchange-correlation functionals. The QHA results are compared to our measurements of the elastic constant tensor using time domain Brillouin scattering and inelastic neutron scattering. Our irreducible derivative approach simplifies the implementation of the generalized QHA, which will facilitate reproducible, data driven applications.
Keywords	Condensed Matter - Materials Science
Subject code	541
Publishing date	2022-02-28
Publishing country	us
Document type	Book ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Thermal Energy Transport in Oxide Nuclear Fuel.

Hurley, David H / El-Azab, Anter / Bryan, Matthew S / Cooper, Michael W D / Dennett, Cody A / Gofryk, Krzysztof / He, Lingfeng / Khafizov, Marat / Lander, Gerard H / Manley, Michael E / Mann, J Matthew / Marianetti, Chris A / Rickert, Karl / Selim, Farida A / Tonks, Michael R / Wharry, Janelle P

Chemical reviews

2021 Volume 122, Issue 3, Page(s) 3711–3762

Abstract: To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under irradiation is ... ...

Abstract	To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under irradiation is directly related to reactor performance as well as reactor safety. The science of thermal transport in nuclear fuel is a grand challenge as a result of both computational and experimental complexities. Here we provide a comprehensive review of thermal transport research on two actinide oxides: one currently in use in commercial nuclear reactors, uranium dioxide (UO
Language	English
Publishing date	2021-12-17
Publishing country	United States
Document type	Journal Article
ZDB-ID	207949-5
ISSN	1520-6890 ; 0009-2665
ISSN (online)	1520-6890
ISSN	0009-2665
DOI	10.1021/acs.chemrev.1c00262
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Book ; Online: Thermal Energy Transport in Oxide Nuclear Fuel

Hurley, David H. / El-Azab, Anter / Bryan, Matthew S. / Cooper, Michael W. D. / Dennett, Cody A. / Gofryk, Krzysztof / He, Lingfeng / Khafizov, Marat / Lander, Gerard H. / Manley, Michael E. / Mann, J. Matthew / Marianetti, Chris A. / Rickert, Karl / Selim, Farida A. / Tonks, Michael R. / Wharry, Janelle P.

2022

Abstract	To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under irradiation is directly related to reactor performance as well as reactor safety. The science of thermal transport in nuclear fuel is a grand challenge due to both computational and experimental complexities. Here, we provide a comprehensive review of thermal transport research on two actinide oxides: one currently in use in commercial nuclear reactors, uranium dioxide (UO2), and one advanced fuel candidate material, thorium dioxide (ThO2). In both materials, heat is carried by lattice waves or phonons. Crystalline defects caused by fission events effectively scatter phonons and lead to a degradation in fuel performance over time. Bolstered by new computational and experimental tools, researchers are now developing the foundational work necessary to accurately model and ultimately control thermal transport in advanced nuclear fuel. We begin by reviewing research aimed at understanding thermal transport in perfect single crystals. The absence of defects enables studies that focus on the fundamental aspects of phonon transport. Next, we review research that targets defect generation and evolution. Here, the focus is on ion irradiation studies used as surrogates for damage caused by fission products. We end this review with a discussion of modeling and experimental efforts directed at predicting and validating mesoscale thermal transport in the presence of irradiation defects. While efforts into these research areas have been robust, challenging work remains in developing holistic tools to capture and predict thermal energy transport across widely varying environmental conditions. Comment: Publication Date: December 17, 2021
Keywords	Condensed Matter - Strongly Correlated Electrons ; Condensed Matter - Materials Science ; Physics - Applied Physics
Subject code	660
Publishing date	2022-04-27
Publishing country	us
Document type	Book ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Thermal Energy Transport in Oxide Nuclear Fuel

Hurley, D. H. / El-Azab, Anter / Bryan, Matthew S. / Cooper, Michael W. D. / Dennett, Cody A. / Gofryk, Krzysztof / He, Lingfeng / Khafizov, Marat / Lander, G. H. / Manley, Michael E. / Mann, J. Matthew / Marianetti, Chris A. / Rickert, Karl / Selim, Farida / Tonks, Michael R. / Wharry, Janelle P.

Chemical reviews. 2021 Dec. 17, v. 122, no. 3 p.3711-3762

2021

Abstract	To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under irradiation is directly related to reactor performance as well as reactor safety. The science of thermal transport in nuclear fuel is a grand challenge as a result of both computational and experimental complexities. Here we provide a comprehensive review of thermal transport research on two actinide oxides: one currently in use in commercial nuclear reactors, uranium dioxide (UO₂), and one advanced fuel candidate material, thorium dioxide (ThO₂). In both materials, heat is carried by lattice waves or phonons. Crystalline defects caused by fission events effectively scatter phonons and lead to a degradation in fuel performance over time. Bolstered by new computational and experimental tools, researchers are now developing the foundational work necessary to accurately model and ultimately control thermal transport in advanced nuclear fuels. We begin by reviewing research aimed at understanding thermal transport in perfect single crystals. The absence of defects enables studies that focus on the fundamental aspects of phonon transport. Next, we review research that targets defect generation and evolution. Here the focus is on ion irradiation studies used as surrogates for damage caused by fission products. We end this review with a discussion of modeling and experimental efforts directed at predicting and validating mesoscale thermal transport in the presence of irradiation defects. While efforts in these research areas have been robust, challenging work remains in developing holistic tools to capture and predict thermal energy transport across widely varying environmental conditions.
Keywords	heat ; irradiation ; nuclear fuels ; temperature ; thermal energy ; thorium ; uranium
Language	English
Dates of publication	2021-1217
Size	p. 3711-3762.
Publishing place	American Chemical Society
Document type	Article ; Online
ZDB-ID	207949-5
ISSN	1520-6890 ; 0009-2665
ISSN (online)	1520-6890
ISSN	0009-2665
DOI	10.1021/acs.chemrev.1c00262
Database	NAL-Catalogue (AGRICOLA)

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