NSUF 23-4733: Defect Evolution in Irradiated Superior Heat Conductors

Novel superior heat conductors, like boron arsenide (BAs), cubic boron nitride (c-BN), and cubic boron phosphide (c-BP), have ultra-high thermal conductivity (κ) from 500 to 2000 W/mK, which yield new opportunities for developing high-κ fuel additives for providing strong irradiation tolerance. The central hypothesis is that novel ultra-high-κ materials may have strong radiation tolerance on κ due to their unique phonon characteristics. A significant knowledge gap is to understand defect evolution in novel superior heat conductors under irradiation as well as how to theoretically describe their thermal transport under irradiation, including the nature of heat carriers, their propagation, and scattering behavior with the existence of defects. To examine the central hypothesis, from the theoretical side, the defect formation and thermal transport properties under irradiation will be calculated for BAs, c-BN, and c-BP in this proposal, using first-principal calculation within the perturbation theory, and developing a machine learning interatomic force field (MLIFF) to go beyond the perturbation theory; from the experimental side, irradiation test, defect characterization, and thermal conductivity measurement will be performed, to directly compare with theoretical predictions. The development of novel superior heat conductors provides new opportunities for improving thermal conductivity of nuclear fuels for next-generation high-temperature nuclear power plants. However, to date, there has been no systematic work investigating irradiation induced defects in these superior heat conductors. This user project will evaluate defect evolution at low displacement per atom (dpa) levels, and the irradiation experiments at NSUF RTE facility will enable subsequent thermal property evaluation, as well as provide defect evolution data needed for thermophysical simulation, including using first-principals within the perturbation theory and going beyond perturbation theory via the development of MLIFF. We expect these impacts to be broad in both the immediate and the long terms, thanks to the materials and techniques involved: the superior heat conductors are crucial for the many potential applications in which heat must be dissipated in extreme conditions, and the advanced first-principles simulations will continually produce novel materials, like aforementioned novel superior heat conductors.

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Поле	Стойност
Abstract	Novel superior heat conductors, like boron arsenide (BAs), cubic boron nitride (c-BN), and cubic boron phosphide (c-BP), have ultra-high thermal conductivity (κ) from 500 to 2000 W/mK, which yield new opportunities for developing high-κ fuel additives for providing strong irradiation tolerance. The central hypothesis is that novel ultra-high-κ materials may have strong radiation tolerance on κ due to their unique phonon characteristics. A significant knowledge gap is to understand defect evolution in novel superior heat conductors under irradiation as well as how to theoretically describe their thermal transport under irradiation, including the nature of heat carriers, their propagation, and scattering behavior with the existence of defects. To examine the central hypothesis, from the theoretical side, the defect formation and thermal transport properties under irradiation will be calculated for BAs, c-BN, and c-BP in this proposal, using first-principal calculation within the perturbation theory, and developing a machine learning interatomic force field (MLIFF) to go beyond the perturbation theory; from the experimental side, irradiation test, defect characterization, and thermal conductivity measurement will be performed, to directly compare with theoretical predictions. The development of novel superior heat conductors provides new opportunities for improving thermal conductivity of nuclear fuels for next-generation high-temperature nuclear power plants. However, to date, there has been no systematic work investigating irradiation induced defects in these superior heat conductors. This user project will evaluate defect evolution at low displacement per atom (dpa) levels, and the irradiation experiments at NSUF RTE facility will enable subsequent thermal property evaluation, as well as provide defect evolution data needed for thermophysical simulation, including using first-principals within the perturbation theory and going beyond perturbation theory via the development of MLIFF. We expect these impacts to be broad in both the immediate and the long terms, thanks to the materials and techniques involved: the superior heat conductors are crucial for the many potential applications in which heat must be dissipated in extreme conditions, and the advanced first-principles simulations will continually produce novel materials, like aforementioned novel superior heat conductors.
Award Announced Date	2023-09-14T13:36:29.237
Awarded Institution	None
Facility	None
Facility Tech Lead	Alina Zackrone, Kevin Field, Yaqiao Wu
Irradiation Facility	Michigan Ion Beam Laboratory
PI	Shuxiang Zhou
PI Email	[email protected]
Project Type	RTE
RTE Number	None