Examining normal modes as fundamental heat carriers in amorphous solids: The case of amorphous silicon

Moon, Jaeyun

doi:10.1063/5.0043597

Title: Examining normal modes as fundamental heat carriers in amorphous solids: The case of amorphous silicon

Journal Article · 02 August 2021 · Journal of Applied Physics

DOI: https://doi.org/10.1063/5.0043597 · OSTI ID:1813161

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

Normal mode decomposition of atomic vibrations has been used to provide microscopic understanding of thermal transport in amorphous solids for decades. In normal mode methods, it is naturally assumed that atoms vibrate around their equilibrium positions, and that individual normal modes are the fundamental vibrational excitations transporting heat. With the abundance of predictions from normal mode methods and experimental measurements now available, we carefully analyze these calculations in amorphous silicon, a model amorphous solid. We find a number of discrepancies, suggesting that treating individual normal modes as fundamental heat carriers may not be accurate in amorphous solids. Furthermore, our classical and ab initio molecular dynamics simulations of amorphous silicon demonstrate a large degree of atomic diffusion, especially at high temperatures, leading to the conclusion that thermal transport in amorphous solids could be better described starting from the perspectives of liquid physics rather than from crystalline solids.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1813161

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 5 Vol. 130; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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