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arXiv · 2502.19533

Reconstruction of heat relaxation index in phonon transport equation

Peiyi Chen·Irene M. Gamba·Qin Li·Li Wang
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Abstract

For nano-materials, heat conductivity is an ill-defined concept. This classical concept assumes the validity of Fourier's law, which states the heat flux is proportional to temperature gradient, with heat conductivity used to denote this ratio. However, this macroscopic constitutive relation breaks down at nano-scales. Instead, heat is propagated using phonon transport equation, an ab initio model derived from the first principle. In this equation, a material's thermal property is coded in a coefficient termed the relaxation time ($\tau$). We study an inverse problem in this paper, by using material's temperature response upon heat injection to infer the relaxation time. This inverse problem is formulated in a PDE-constrained optimization, and numerically solved by Stochastic Gradient Descent (SGD) method and its variants. In the execution of SGD, Fr\'echet derivative is computed and Lipschitz continuity is proved. This approach, in comparison to the earlier studies, honors the nano-structure of of heat conductivity in a nano-material, and we numerically verify the break down of the Fourier's law.

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Peiyi Chen, Irene M. Gamba, Qin Li, Li Wang. 2025-02-26. Reconstruction of heat relaxation index in phonon transport equation. https://arxiv.org/abs/2502.19533

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