{"language":[{"iso":"eng"}],"has_accepted_license":"1","type":"journal_article","publisher":"American Chemical Society","quality_controlled":"1","_id":"20011","day":"30","main_file_link":[{"url":"https://doi.org/10.1021/acsmaterialslett.5c00263","open_access":"1"}],"publication_status":"epub_ahead","doi":"10.1021/acsmaterialslett.5c00263","author":[{"id":"54a2c730-803f-11ed-ab7e-95b29d2680e7","first_name":"Zezhu","full_name":"Zeng, Zezhu","last_name":"Zeng"},{"first_name":"Xia","full_name":"Liang, Xia","last_name":"Liang"},{"full_name":"Fan, Zheyong","last_name":"Fan","first_name":"Zheyong"},{"first_name":"Yue","full_name":"Chen, Yue","last_name":"Chen"},{"full_name":"Simoncelli, Michele","last_name":"Simoncelli","first_name":"Michele"},{"id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","orcid":"0000-0002-3584-9632","full_name":"Cheng, Bingqing","last_name":"Cheng","first_name":"Bingqing"}],"article_processing_charge":"Yes (in subscription journal)","project":[{"_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","call_identifier":"H2020","name":"IST-BRIDGE: International postdoctoral program","grant_number":"101034413"}],"page":"2695-2701","date_created":"2025-07-13T22:01:24Z","year":"2025","status":"public","acknowledgement":"We thank Ludovic Berthier for fruitful discussions and Ting Liang for providing the initial structures of a-SiO2. Z.Z. acknowledges funding from the European Union’s Horizon 2020 Research and Innovation Programme, under Marie Skłodowska-Curie grant agreement No. 101034413. The authors also acknowledge the research computing facilities provided by HPC ISTA and ITS HKU.","acknowledged_ssus":[{"_id":"ScienComp"}],"month":"06","oa":1,"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","abstract":[{"text":"Heat transport in glasses over a wide temperature range is critical for applications in gate dielectrics and thermal insulators but remains poorly understood due to the challenges in modeling vibrational anharmonicity and configurational dynamics across the glass transition. Recent predictions show an unusual decrease in thermal conductivity (κ) with temperature in amorphous hafnia (a-HfO2), contrasting with the typical trend in glasses. Using molecular dynamics with a machine-learning-based neuroevolution potential, we compute κ of a-HfO2 from 50 K to 2000 K. At low temperatures, the Wigner transport equation captures both anharmonicity and quantum statistics. Above 1200 K, atomic diffusion invalidates the quasiparticle picture, and we resort to the Green–Kubo method to capture convective transport. We further extend the Wigner transport equation to supercooled a-HfO2, revealing the crucial role of low-frequency modes in facilitating heat transport. The computed κ, based on both Green–Kubo and Wigner transport theories, increases continuously with temperature up to 2000 K.","lang":"eng"}],"citation":{"ama":"Zeng Z, Liang X, Fan Z, Chen Y, Simoncelli M, Cheng B. Thermal transport of amorphous hafnia across the glass transition. <i>ACS Materials Letters</i>. 2025:2695-2701. doi:<a href=\"https://doi.org/10.1021/acsmaterialslett.5c00263\">10.1021/acsmaterialslett.5c00263</a>","ista":"Zeng Z, Liang X, Fan Z, Chen Y, Simoncelli M, Cheng B. 2025. Thermal transport of amorphous hafnia across the glass transition. ACS Materials Letters., 2695–2701.","mla":"Zeng, Zezhu, et al. “Thermal Transport of Amorphous Hafnia across the Glass Transition.” <i>ACS Materials Letters</i>, American Chemical Society, 2025, pp. 2695–701, doi:<a href=\"https://doi.org/10.1021/acsmaterialslett.5c00263\">10.1021/acsmaterialslett.5c00263</a>.","chicago":"Zeng, Zezhu, Xia Liang, Zheyong Fan, Yue Chen, Michele Simoncelli, and Bingqing Cheng. “Thermal Transport of Amorphous Hafnia across the Glass Transition.” <i>ACS Materials Letters</i>. American Chemical Society, 2025. <a href=\"https://doi.org/10.1021/acsmaterialslett.5c00263\">https://doi.org/10.1021/acsmaterialslett.5c00263</a>.","apa":"Zeng, Z., Liang, X., Fan, Z., Chen, Y., Simoncelli, M., &#38; Cheng, B. (2025). Thermal transport of amorphous hafnia across the glass transition. <i>ACS Materials Letters</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acsmaterialslett.5c00263\">https://doi.org/10.1021/acsmaterialslett.5c00263</a>","ieee":"Z. Zeng, X. Liang, Z. Fan, Y. Chen, M. Simoncelli, and B. Cheng, “Thermal transport of amorphous hafnia across the glass transition,” <i>ACS Materials Letters</i>. American Chemical Society, pp. 2695–2701, 2025.","short":"Z. Zeng, X. Liang, Z. Fan, Y. Chen, M. Simoncelli, B. Cheng, ACS Materials Letters (2025) 2695–2701."},"department":[{"_id":"BiCh"}],"title":"Thermal transport of amorphous hafnia across the glass transition","license":"https://creativecommons.org/licenses/by-nc-nd/4.0/","ec_funded":1,"publication":"ACS Materials Letters","date_updated":"2025-07-14T06:07:00Z","tmp":{"image":"/images/cc_by_nc_nd.png","short":"CC BY-NC-ND (4.0)","name":"Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)","legal_code_url":"https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode"},"date_published":"2025-06-30T00:00:00Z","corr_author":"1","publication_identifier":{"eissn":["2639-4979"]},"OA_type":"hybrid","ddc":["530"],"oa_version":"Published Version","OA_place":"publisher","article_type":"original","scopus_import":"1"}