Origin of the weakly temperature-dependent thermal conductivity in ZIF-4 and ZIF-62
نویسندگان
چکیده
It is known that the temperature-dependent thermal conductivity of conventional crystals follows classical 1/$T$ trend due to dominant umklapp phonon-phonon scattering at high enough temperatures. However, many crystalline metal-organic frameworks very low and shows a weak temperature dependence when all vibrational modes are occupied. By studying two frameworks, i.e., zeolitic imidazolate framework-4 (ZIF-4) crystal framework-62 (ZIF-62), we computationally prove ultralow in ZIF-4 ZIF-62 resulting from strong among vibrations large mass difference between metal atom organic sites diffusion sites. Unlike only propagating modes, phonons, existing Si, our mean free path spectrum analysis uncovers both nonpropagating anharmonic exist contribute largely ZIF-62. The obtained found stem dependencies those kinds vibrations. Our study provides fundamental understanding transport will guide design thermal-related applications, e.g., inflammable gas storage, chemical catalysis, solar conversion.
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ژورنال
عنوان ژورنال: Physical Review Materials
سال: 2022
ISSN: ['2476-0455', '2475-9953']
DOI: https://doi.org/10.1103/physrevmaterials.6.015403