[{"date_published":"2025-06-30T00:00:00Z","OA_place":"publisher","year":"2025","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","ddc":["530"],"has_accepted_license":"1","day":"30","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.","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>.","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>.","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.","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>"},"_id":"20011","language":[{"iso":"eng"}],"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"}],"external_id":{"isi":["001520226300001"]},"type":"journal_article","quality_controlled":"1","ec_funded":1,"scopus_import":"1","status":"public","page":"2695-2701","date_updated":"2025-12-30T09:15:30Z","publication":"ACS Materials Letters","acknowledged_ssus":[{"_id":"ScienComp"}],"isi":1,"file_date_updated":"2025-12-30T09:13:06Z","title":"Thermal transport of amorphous hafnia across the glass transition","date_created":"2025-07-13T22:01:24Z","oa_version":"Published Version","OA_type":"hybrid","publication_identifier":{"eissn":["2639-4979"]},"file":[{"date_created":"2025-12-30T09:13:06Z","file_size":2402059,"success":1,"content_type":"application/pdf","access_level":"open_access","date_updated":"2025-12-30T09:13:06Z","file_id":"20903","relation":"main_file","creator":"dernst","file_name":"2025_ACSMaterialsLetters_Zeng.pdf","checksum":"d61e63439ddeaef29e9a2ee0f65c4ec1"}],"publication_status":"published","related_material":{"link":[{"relation":"software","url":"https://github.com/ZengZezhu/heat-conductivity-a-HfO2"}]},"corr_author":"1","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"},"article_processing_charge":"Yes (in subscription journal)","publisher":"American Chemical Society","author":[{"last_name":"Zeng","full_name":"Zeng, Zezhu","id":"54a2c730-803f-11ed-ab7e-95b29d2680e7","first_name":"Zezhu","orcid":"0000-0001-5126-4928"},{"first_name":"Xia","full_name":"Liang, Xia","last_name":"Liang"},{"last_name":"Fan","full_name":"Fan, Zheyong","first_name":"Zheyong"},{"full_name":"Chen, Yue","last_name":"Chen","first_name":"Yue"},{"first_name":"Michele","full_name":"Simoncelli, Michele","last_name":"Simoncelli"},{"orcid":"0000-0002-3584-9632","first_name":"Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","last_name":"Cheng","full_name":"Cheng, Bingqing"}],"article_type":"original","project":[{"call_identifier":"H2020","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","grant_number":"101034413","name":"IST-BRIDGE: International postdoctoral program"}],"month":"06","department":[{"_id":"BiCh"}],"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.","doi":"10.1021/acsmaterialslett.5c00263","oa":1},{"file_date_updated":"2025-10-21T10:02:15Z","isi":1,"acknowledged_ssus":[{"_id":"ScienComp"}],"date_updated":"2026-02-16T12:32:11Z","publication":"Proceedings of the National Academy of Sciences","page":"e2415664122","status":"public","PlanS_conform":"1","scopus_import":"1","ec_funded":1,"issue":"41","quality_controlled":"1","type":"journal_article","external_id":{"pmid":["41052324"],"isi":["001600415200001"]},"abstract":[{"text":"The glassy thermal conductivities observed in crystalline inorganic perovskites such as Cs3Bi2I6Cl3 are perplexing and lacking theoretical explanations. Here, we first experimentally measure its thermal transport behavior from 20 to 300 K, after synthesizing Cs3Bi2I6Cl3 single crystals. Using path-integral molecular dynamics simulations driven by machine learning potentials, we reveal that Cs3Bi2I6Cl3 has large lattice distortions at low temperatures, which may be related to the large atomic size mismatch. Employing the Wigner formulation of thermal transport, we reproduce theexperimental thermal conductivities based on lattice-distorted structures. This studythus provides a framework for predicting and understanding glassy thermal transportin materials with strong lattice disorder.","lang":"eng"}],"_id":"20492","language":[{"iso":"eng"}],"day":"14","citation":{"ama":"Zeng Z, Fan Z, Simoncelli M, et al. Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3. <i>Proceedings of the National Academy of Sciences</i>. 2025;122(41):e2415664122. doi:<a href=\"https://doi.org/10.1073/pnas.2415664122\">10.1073/pnas.2415664122</a>","ista":"Zeng Z, Fan Z, Simoncelli M, Chen C, Liang T, Chen Y, Thornton G, Cheng B. 2025. Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3. Proceedings of the National Academy of Sciences. 122(41), e2415664122.","chicago":"Zeng, Zezhu, Zheyong Fan, Michele Simoncelli, Chen Chen, Ting Liang, Yue Chen, Geoff Thornton, and Bingqing Cheng. “Lattice Distortion Leads to Glassy Thermal Transport in Crystalline Cs3Bi2I6Cl3.” <i>Proceedings of the National Academy of Sciences</i>. National Academy of Sciences, 2025. <a href=\"https://doi.org/10.1073/pnas.2415664122\">https://doi.org/10.1073/pnas.2415664122</a>.","mla":"Zeng, Zezhu, et al. “Lattice Distortion Leads to Glassy Thermal Transport in Crystalline Cs3Bi2I6Cl3.” <i>Proceedings of the National Academy of Sciences</i>, vol. 122, no. 41, National Academy of Sciences, 2025, p. e2415664122, doi:<a href=\"https://doi.org/10.1073/pnas.2415664122\">10.1073/pnas.2415664122</a>.","ieee":"Z. Zeng <i>et al.</i>, “Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3,” <i>Proceedings of the National Academy of Sciences</i>, vol. 122, no. 41. National Academy of Sciences, p. e2415664122, 2025.","short":"Z. Zeng, Z. Fan, M. Simoncelli, C. Chen, T. Liang, Y. Chen, G. Thornton, B. Cheng, Proceedings of the National Academy of Sciences 122 (2025) e2415664122.","apa":"Zeng, Z., Fan, Z., Simoncelli, M., Chen, C., Liang, T., Chen, Y., … Cheng, B. (2025). Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3. <i>Proceedings of the National Academy of Sciences</i>. National Academy of Sciences. <a href=\"https://doi.org/10.1073/pnas.2415664122\">https://doi.org/10.1073/pnas.2415664122</a>"},"has_accepted_license":"1","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","ddc":["540"],"year":"2025","intvolume":"       122","OA_place":"publisher","date_published":"2025-10-14T00:00:00Z","doi":"10.1073/pnas.2415664122","oa":1,"acknowledgement":"Z.Z. acknowledges the European Union’s Horizon2020 research and innovation programme under the Marie Skłodowska-Curie Grant Agreement No. 101034413. We acknowledge the high-performance computing facilities offered by Institute of Science and Technology Austria and The University of Hong Kong.","month":"10","department":[{"_id":"BiCh"}],"project":[{"name":"IST-BRIDGE: International postdoctoral program","grant_number":"101034413","call_identifier":"H2020","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c"}],"article_type":"original","author":[{"full_name":"Zeng, Zezhu","last_name":"Zeng","first_name":"Zezhu","id":"54a2c730-803f-11ed-ab7e-95b29d2680e7","orcid":"0000-0001-5126-4928"},{"last_name":"Fan","full_name":"Fan, Zheyong","first_name":"Zheyong"},{"first_name":"Michele","last_name":"Simoncelli","full_name":"Simoncelli, Michele"},{"first_name":"Chen","last_name":"Chen","full_name":"Chen, Chen"},{"first_name":"Ting","last_name":"Liang","full_name":"Liang, Ting"},{"last_name":"Chen","full_name":"Chen, Yue","first_name":"Yue"},{"first_name":"Geoff","last_name":"Thornton","full_name":"Thornton, Geoff"},{"full_name":"Cheng, Bingqing","last_name":"Cheng","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","first_name":"Bingqing","orcid":"0000-0002-3584-9632"}],"volume":122,"publisher":"National Academy of Sciences","article_processing_charge":"No","corr_author":"1","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"},"related_material":{"link":[{"url":"https://github.com/ZengZezhu/Cs3Bi2I6Cl3_heat_conductivity","relation":"software"}]},"pmid":1,"publication_status":"published","file":[{"date_created":"2025-10-21T10:02:15Z","file_size":12244843,"content_type":"application/pdf","success":1,"access_level":"open_access","date_updated":"2025-10-21T10:02:15Z","relation":"main_file","creator":"dernst","file_id":"20513","file_name":"2025_PNAS_Zeng.pdf","checksum":"3f9cd0d67ffe9110fb238407671584b7"}],"publication_identifier":{"eissn":["1091-6490"]},"OA_type":"hybrid","oa_version":"Published Version","title":"Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3","date_created":"2025-10-19T22:01:31Z"},{"acknowledgement":"P.T. acknowledges funding from FFG MAGNIFICO and the BIDMaP Postdoctoral Fellowship. Z.Z. acknowledges funding from the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie grant agreement No. 101034413. The authors acknowledge the research computing facilities provided by the Institute of Science and Technology Austria (ISTA), and resources of the National Energy Research Scientific Computing Center (NERSC), a Department of Energy Office of Science User Facility using NERSC award DOEERCAP0031751 ’GenAI@NERSC’. P.T. acknowledges valued discussions with Dr. Daniel King, Dr. Lei Wang, and Dr. Fuzhi Dai.","doi":"10.1021/acs.jctc.5c01248","article_type":"original","project":[{"name":"IST-BRIDGE: International postdoctoral program","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","call_identifier":"H2020","grant_number":"101034413"}],"month":"10","department":[{"_id":"BiCh"},{"_id":"DaAl"}],"author":[{"full_name":"Tuo, Ping","last_name":"Tuo","id":"6e5644c0-c180-11ed-a2da-facc4c9f4f09","first_name":"Ping"},{"first_name":"Zezhu","id":"54a2c730-803f-11ed-ab7e-95b29d2680e7","orcid":"0000-0001-5126-4928","last_name":"Zeng","full_name":"Zeng, Zezhu"},{"id":"4d0a9064-1ff6-11ee-9fa6-ec046c604785","first_name":"Jiale","orcid":"0000-0001-5337-5875","last_name":"Chen","full_name":"Chen, Jiale"},{"orcid":"0000-0002-3584-9632","first_name":"Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","full_name":"Cheng, Bingqing","last_name":"Cheng"}],"volume":21,"publisher":"American Chemical Society","corr_author":"1","article_processing_charge":"No","pmid":1,"related_material":{"link":[{"relation":"software","url":"https://github.com/tuoping/alchemicalFES"}]},"publication_status":"published","publication_identifier":{"issn":["1549-9618"],"eissn":["1549-9626"]},"oa_version":"None","OA_type":"closed access","date_created":"2025-11-30T23:02:06Z","title":"Scalable multitemperature free energy sampling of classical Ising spin states","acknowledged_ssus":[{"_id":"ScienComp"}],"isi":1,"publication":"Journal of Chemical Theory and Computation","date_updated":"2025-12-01T15:40:27Z","status":"public","page":"11427-11435","scopus_import":"1","ec_funded":1,"issue":"22","type":"journal_article","quality_controlled":"1","_id":"20704","language":[{"iso":"eng"}],"abstract":[{"text":"Generative models have advanced significantly in sampling material systems with continuous variables, such as atomistic structures. However, their application to discrete variables, like atom types or spin states, remains underexplored. In this work, we introduce a discrete flow matching model, tailored for systems with discrete phase-space coordinates (e.g., the Ising model or a multicomponent system on a lattice). This approach enables a single model to sample free energy surfaces over a wide temperature range with minimal training overhead, and the model generation is scalable to larger lattice sizes than those in the training set. We demonstrate our approach on the 2D Ising model, showing efficient and reliable free energy sampling. These results highlight the potential of flow matching for low-cost, scalable free energy sampling in discrete systems and suggest promising extensions to alchemical degrees of freedom in crystalline materials. The codebase developed for this work is openly available at https://github.com/tuoping/alchemicalFES.","lang":"eng"}],"external_id":{"isi":["001605927900001"],"pmid":["41172130"]},"citation":{"ieee":"P. Tuo, Z. Zeng, J. Chen, and B. Cheng, “Scalable multitemperature free energy sampling of classical Ising spin states,” <i>Journal of Chemical Theory and Computation</i>, vol. 21, no. 22. American Chemical Society, pp. 11427–11435, 2025.","short":"P. Tuo, Z. Zeng, J. Chen, B. Cheng, Journal of Chemical Theory and Computation 21 (2025) 11427–11435.","mla":"Tuo, Ping, et al. “Scalable Multitemperature Free Energy Sampling of Classical Ising Spin States.” <i>Journal of Chemical Theory and Computation</i>, vol. 21, no. 22, American Chemical Society, 2025, pp. 11427–35, doi:<a href=\"https://doi.org/10.1021/acs.jctc.5c01248\">10.1021/acs.jctc.5c01248</a>.","apa":"Tuo, P., Zeng, Z., Chen, J., &#38; Cheng, B. (2025). Scalable multitemperature free energy sampling of classical Ising spin states. <i>Journal of Chemical Theory and Computation</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.jctc.5c01248\">https://doi.org/10.1021/acs.jctc.5c01248</a>","ista":"Tuo P, Zeng Z, Chen J, Cheng B. 2025. Scalable multitemperature free energy sampling of classical Ising spin states. Journal of Chemical Theory and Computation. 21(22), 11427–11435.","ama":"Tuo P, Zeng Z, Chen J, Cheng B. Scalable multitemperature free energy sampling of classical Ising spin states. <i>Journal of Chemical Theory and Computation</i>. 2025;21(22):11427-11435. doi:<a href=\"https://doi.org/10.1021/acs.jctc.5c01248\">10.1021/acs.jctc.5c01248</a>","chicago":"Tuo, Ping, Zezhu Zeng, Jiale Chen, and Bingqing Cheng. “Scalable Multitemperature Free Energy Sampling of Classical Ising Spin States.” <i>Journal of Chemical Theory and Computation</i>. American Chemical Society, 2025. <a href=\"https://doi.org/10.1021/acs.jctc.5c01248\">https://doi.org/10.1021/acs.jctc.5c01248</a>."},"day":"31","year":"2025","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","intvolume":"        21","date_published":"2025-10-31T00:00:00Z"},{"issue":"5","ec_funded":1,"scopus_import":"1","status":"public","date_updated":"2025-09-04T12:11:58Z","publication":"Physical Review B","isi":1,"date_published":"2024-02-14T00:00:00Z","article_number":"054305","intvolume":"       109","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","year":"2024","citation":{"apa":"Cheng, R., Zeng, Z., Wang, C., Ouyang, N., &#38; Chen, Y. (2024). Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites. <i>Physical Review B</i>. American Physical Society. <a href=\"https://doi.org/10.1103/physrevb.109.054305\">https://doi.org/10.1103/physrevb.109.054305</a>","mla":"Cheng, Ruihuan, et al. “Impact of Strain-Insensitive Low-Frequency Phonon Modes on Lattice Thermal Transport in AxXB6-Type Perovskites.” <i>Physical Review B</i>, vol. 109, no. 5, 054305, American Physical Society, 2024, doi:<a href=\"https://doi.org/10.1103/physrevb.109.054305\">10.1103/physrevb.109.054305</a>.","ieee":"R. Cheng, Z. Zeng, C. Wang, N. Ouyang, and Y. Chen, “Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites,” <i>Physical Review B</i>, vol. 109, no. 5. American Physical Society, 2024.","short":"R. Cheng, Z. Zeng, C. Wang, N. Ouyang, Y. Chen, Physical Review B 109 (2024).","chicago":"Cheng, Ruihuan, Zezhu Zeng, Chen Wang, Niuchang Ouyang, and Yue Chen. “Impact of Strain-Insensitive Low-Frequency Phonon Modes on Lattice Thermal Transport in AxXB6-Type Perovskites.” <i>Physical Review B</i>. American Physical Society, 2024. <a href=\"https://doi.org/10.1103/physrevb.109.054305\">https://doi.org/10.1103/physrevb.109.054305</a>.","ama":"Cheng R, Zeng Z, Wang C, Ouyang N, Chen Y. Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites. <i>Physical Review B</i>. 2024;109(5). doi:<a href=\"https://doi.org/10.1103/physrevb.109.054305\">10.1103/physrevb.109.054305</a>","ista":"Cheng R, Zeng Z, Wang C, Ouyang N, Chen Y. 2024. Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites. Physical Review B. 109(5), 054305."},"day":"14","external_id":{"isi":["001198615900003"]},"_id":"15052","abstract":[{"text":"Substrate induces mechanical strain on perovskite devices, which can result in alterations to its lattice dynamics and thermal transport. Herein, we have performed a theoretical investigation on the anharmonic lattice dynamics and thermal property of perovskite Rb2SnBr6 and Cs2SnBr6 under strains using perturbation theory up to the fourth-order terms and the unified thermal transport theory. We demonstrate a pronounced hardening of low-frequency optical phonons as temperature increases, indicating strong lattice anharmonicity and the necessity of adopting temperature-dependent interatomic force constants in the lattice thermal conductivity (\r\nκL) calculations. It is found that the low-lying optical phonon modes of Rb2SnBr6 are extremely soft and their phonon energies are almost strain independent, which ultimately lead to a lower \r\nκL and a weaker strain dependence than Cs2SnBr6. We further reveal that the strain dependence of these phonon modes in the A2XB6-type perovskites weakens as their ibrational frequency decreases. This study deepens the understanding of lattice thermal transport in perovskites A2XB6 and provides a perspective on the selection of materials that meet the expected thermal behaviors in practical applications.","lang":"eng"}],"language":[{"iso":"eng"}],"quality_controlled":"1","type":"journal_article","article_processing_charge":"No","publisher":"American Physical Society","author":[{"full_name":"Cheng, Ruihuan","last_name":"Cheng","first_name":"Ruihuan"},{"last_name":"Zeng","full_name":"Zeng, Zezhu","first_name":"Zezhu","id":"54a2c730-803f-11ed-ab7e-95b29d2680e7"},{"full_name":"Wang, Chen","last_name":"Wang","first_name":"Chen"},{"first_name":"Niuchang","full_name":"Ouyang, Niuchang","last_name":"Ouyang"},{"last_name":"Chen","full_name":"Chen, Yue","first_name":"Yue"}],"volume":109,"department":[{"_id":"BiCh"}],"month":"02","project":[{"grant_number":"101034413","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","call_identifier":"H2020","name":"IST-BRIDGE: International postdoctoral program"}],"article_type":"original","doi":"10.1103/physrevb.109.054305","acknowledgement":"This work is supported by the Research Grants Council of Hong Kong (C7002-22Y and 17318122). The authors are grateful for the research computing facilities offered by\r\nITS, HKU. Z.Z. acknowledges the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Grant Agreement No. 101034413.","title":"Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites","date_created":"2024-03-04T07:41:23Z","oa_version":"None","publication_identifier":{"eissn":["2469-9969"],"issn":["2469-9950"]},"publication_status":"published"},{"publication_status":"published","file":[{"creator":"cchlebak","relation":"main_file","file_id":"15346","date_updated":"2024-04-26T10:34:07Z","checksum":"f81bd6ba42f740d060fb446eeebc1035","file_name":"2024_NatComm_Zeng.pdf","content_type":"application/pdf","success":1,"date_created":"2024-04-26T10:34:07Z","file_size":3049375,"access_level":"open_access"}],"arxiv":1,"publication_identifier":{"eissn":["2041-1723"]},"oa_version":"Published Version","OA_type":"gold","title":"Pushing thermal conductivity to its lower limit in crystals with simple structures","date_created":"2024-04-14T22:01:00Z","acknowledgement":"We thank Bingqing Cheng (IST Austria) and Terumasa Tadano (NIMS\r\nJapan) for reading the manuscript and providing insightful comments.\r\nThis work is supported by the Research Grants Council of Hong Kong\r\n(C7002-22Y and 17318122). ZZ acknowledges the European Union’s\r\nHorizon 2020 research and innovation programme under the Marie\r\nSkłodowska-Curie grant agreement No. 101034413. XS acknowledges\r\nfunding from the European Union’s Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement\r\nNo. 101034329, and the WINNING Normandy Programme supported by\r\nthe Normandy Region. The computations were performed using\r\nresearch computing facilities offered by Information Technology Services, at the University of Hong Kong.","doi":"10.1038/s41467-024-46799-3","oa":1,"project":[{"grant_number":"101034413","call_identifier":"H2020","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","name":"IST-BRIDGE: International postdoctoral program"}],"article_type":"original","month":"04","department":[{"_id":"BiCh"}],"volume":15,"author":[{"id":"54a2c730-803f-11ed-ab7e-95b29d2680e7","first_name":"Zezhu","full_name":"Zeng, Zezhu","last_name":"Zeng"},{"last_name":"Shen","full_name":"Shen, Xingchen","first_name":"Xingchen"},{"first_name":"Ruihuan","full_name":"Cheng, Ruihuan","last_name":"Cheng"},{"full_name":"Perez, Olivier","last_name":"Perez","first_name":"Olivier"},{"full_name":"Ouyang, Niuchang","last_name":"Ouyang","first_name":"Niuchang"},{"last_name":"Fan","full_name":"Fan, Zheyong","first_name":"Zheyong"},{"last_name":"Lemoine","full_name":"Lemoine, Pierric","first_name":"Pierric"},{"first_name":"Bernard","full_name":"Raveau, Bernard","last_name":"Raveau"},{"first_name":"Emmanuel","last_name":"Guilmeau","full_name":"Guilmeau, Emmanuel"},{"first_name":"Yue","full_name":"Chen, Yue","last_name":"Chen"}],"publisher":"Springer Nature","tmp":{"short":"CC BY (4.0)","image":"/images/cc_by.png","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)"},"corr_author":"1","article_processing_charge":"Yes","pmid":1,"type":"journal_article","quality_controlled":"1","_id":"15311","abstract":[{"lang":"eng","text":"Materials with low thermal conductivity usually have complex crystal structures. Herein we experimentally find that a simple crystal structure material AgTlI2 (I4/mcm) owns an extremely low thermal conductivity of 0.25 W/mK at room temperature. To understand this anomaly, we perform in-depth theoretical studies based on ab initio molecular dynamics simulations and anharmonic lattice dynamics. We find that the unique atomic arrangement and weak chemical bonding provide a permissive environment for strong oscillations of Ag atoms, leading to a considerable rattling behaviour and giant lattice anharmonicity. This feature is also verified by the experimental probability density function refinement of single-crystal diffraction. The particularly strong anharmonicity breaks down the conventional phonon gas model, giving rise to non-negligible wavelike phonon behaviours in AgTlI2 at 300 K. Intriguingly, unlike many strongly anharmonic materials where a small propagative thermal conductivity is often accompanied by a large diffusive thermal conductivity, we find an unusual coexistence of ultralow propagative and diffusive thermal conductivities in AgTlI2 based on the thermal transport unified theory. This study underscores the potential of simple crystal structures in achieving low thermal conductivity and encourages further experimental research to enrich the family of materials with ultralow thermal conductivity."}],"language":[{"iso":"eng"}],"external_id":{"isi":["001198902100029"],"pmid":["38589376"],"arxiv":["2310.01838"]},"has_accepted_license":"1","day":"08","citation":{"ieee":"Z. Zeng <i>et al.</i>, “Pushing thermal conductivity to its lower limit in crystals with simple structures,” <i>Nature Communications</i>, vol. 15. Springer Nature, 2024.","short":"Z. Zeng, X. Shen, R. Cheng, O. Perez, N. Ouyang, Z. Fan, P. Lemoine, B. Raveau, E. Guilmeau, Y. Chen, Nature Communications 15 (2024).","mla":"Zeng, Zezhu, et al. “Pushing Thermal Conductivity to Its Lower Limit in Crystals with Simple Structures.” <i>Nature Communications</i>, vol. 15, 3007, Springer Nature, 2024, doi:<a href=\"https://doi.org/10.1038/s41467-024-46799-3\">10.1038/s41467-024-46799-3</a>.","apa":"Zeng, Z., Shen, X., Cheng, R., Perez, O., Ouyang, N., Fan, Z., … Chen, Y. (2024). Pushing thermal conductivity to its lower limit in crystals with simple structures. <i>Nature Communications</i>. Springer Nature. <a href=\"https://doi.org/10.1038/s41467-024-46799-3\">https://doi.org/10.1038/s41467-024-46799-3</a>","ista":"Zeng Z, Shen X, Cheng R, Perez O, Ouyang N, Fan Z, Lemoine P, Raveau B, Guilmeau E, Chen Y. 2024. Pushing thermal conductivity to its lower limit in crystals with simple structures. Nature Communications. 15, 3007.","ama":"Zeng Z, Shen X, Cheng R, et al. Pushing thermal conductivity to its lower limit in crystals with simple structures. <i>Nature Communications</i>. 2024;15. doi:<a href=\"https://doi.org/10.1038/s41467-024-46799-3\">10.1038/s41467-024-46799-3</a>","chicago":"Zeng, Zezhu, Xingchen Shen, Ruihuan Cheng, Olivier Perez, Niuchang Ouyang, Zheyong Fan, Pierric Lemoine, Bernard Raveau, Emmanuel Guilmeau, and Yue Chen. “Pushing Thermal Conductivity to Its Lower Limit in Crystals with Simple Structures.” <i>Nature Communications</i>. Springer Nature, 2024. <a href=\"https://doi.org/10.1038/s41467-024-46799-3\">https://doi.org/10.1038/s41467-024-46799-3</a>."},"year":"2024","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","ddc":["530"],"article_number":"3007","intvolume":"        15","date_published":"2024-04-08T00:00:00Z","OA_place":"publisher","file_date_updated":"2024-04-26T10:34:07Z","isi":1,"publication":"Nature Communications","date_updated":"2025-09-04T13:46:19Z","status":"public","scopus_import":"1","ec_funded":1,"DOAJ_listed":"1"},{"file_date_updated":"2024-05-13T08:07:44Z","isi":1,"date_updated":"2025-09-04T13:55:06Z","publication":"Journal of Applied Physics","status":"public","scopus_import":"1","issue":"16","ec_funded":1,"type":"journal_article","quality_controlled":"1","_id":"15359","language":[{"iso":"eng"}],"abstract":[{"lang":"eng","text":"Molecular dynamics (MD) simulations play an important role in understanding and engineering heat transport properties of complex materials. An essential requirement for reliably predicting heat transport properties is the use of accurate and efficient interatomic potentials. Recently, machine-learned potentials (MLPs) have shown great promise in providing the required accuracy for a broad range of materials. In this mini-review and tutorial, we delve into the fundamentals of heat transport, explore pertinent MD simulation methods, and survey the applications of MLPs in MD simulations of heat transport. Furthermore, we provide a step-by-step tutorial on developing MLPs for highly efficient and predictive heat transport simulations, utilizing the neuroevolution potentials as implemented in the GPUMD package. Our aim with this mini-review and tutorial is to empower researchers with valuable insights into cutting-edge methodologies that can significantly enhance the accuracy and efficiency of MD simulations for heat transport studies."}],"external_id":{"isi":["001215967400009"],"arxiv":["2401.16249"]},"has_accepted_license":"1","citation":{"chicago":"Dong, Haikuan, Yongbo Shi, Penghua Ying, Ke Xu, Ting Liang, Yanzhou Wang, Zezhu Zeng, et al. “Molecular Dynamics Simulations of Heat Transport Using Machine-Learned Potentials: A Mini-Review and Tutorial on GPUMD with Neuroevolution Potentials.” <i>Journal of Applied Physics</i>. AIP Publishing, 2024. <a href=\"https://doi.org/10.1063/5.0200833\">https://doi.org/10.1063/5.0200833</a>.","ama":"Dong H, Shi Y, Ying P, et al. Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials. <i>Journal of Applied Physics</i>. 2024;135(16). doi:<a href=\"https://doi.org/10.1063/5.0200833\">10.1063/5.0200833</a>","ista":"Dong H, Shi Y, Ying P, Xu K, Liang T, Wang Y, Zeng Z, Wu X, Zhou W, Xiong S, Chen S, Fan Z. 2024. Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials. Journal of Applied Physics. 135(16), 161101.","apa":"Dong, H., Shi, Y., Ying, P., Xu, K., Liang, T., Wang, Y., … Fan, Z. (2024). Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials. <i>Journal of Applied Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0200833\">https://doi.org/10.1063/5.0200833</a>","mla":"Dong, Haikuan, et al. “Molecular Dynamics Simulations of Heat Transport Using Machine-Learned Potentials: A Mini-Review and Tutorial on GPUMD with Neuroevolution Potentials.” <i>Journal of Applied Physics</i>, vol. 135, no. 16, 161101, AIP Publishing, 2024, doi:<a href=\"https://doi.org/10.1063/5.0200833\">10.1063/5.0200833</a>.","ieee":"H. Dong <i>et al.</i>, “Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials,” <i>Journal of Applied Physics</i>, vol. 135, no. 16. AIP Publishing, 2024.","short":"H. Dong, Y. Shi, P. Ying, K. Xu, T. Liang, Y. Wang, Z. Zeng, X. Wu, W. Zhou, S. Xiong, S. Chen, Z. Fan, Journal of Applied Physics 135 (2024)."},"day":"28","year":"2024","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","ddc":["530"],"article_number":"161101","intvolume":"       135","date_published":"2024-04-28T00:00:00Z","acknowledgement":"H.D. is supported by the Science Foundation from the Education Department of Liaoning Province (No. JYTMS20231613) and the Doctoral start-up Fund of Bohai University (No. 0523bs008). P.Y. is supported by the Israel Academy of Sciences and Humanities & Council for Higher Education Excellence Fellowship Program for International Postdoctoral Researchers. K.X. and T.L. acknowledge support from the National Key R&D Project from Ministry of Science and Technology of China (No. 2022YFA1203100), the Research Grants Council of Hong Kong (No. AoE/P-701/20), and RGC GRF (No. 14220022). Z.Z. acknowledges the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Grant Agreement No. 101034413. S.X. acknowledges financial support from the National Natural Science Foundation of China (NNSFC) (Grant No. 12174276).","oa":1,"doi":"10.1063/5.0200833","article_type":"review","project":[{"grant_number":"101034413","call_identifier":"H2020","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","name":"IST-BRIDGE: International postdoctoral program"}],"month":"04","department":[{"_id":"BiCh"}],"author":[{"full_name":"Dong, Haikuan","last_name":"Dong","first_name":"Haikuan"},{"full_name":"Shi, Yongbo","last_name":"Shi","first_name":"Yongbo"},{"last_name":"Ying","full_name":"Ying, Penghua","first_name":"Penghua"},{"last_name":"Xu","full_name":"Xu, Ke","first_name":"Ke"},{"first_name":"Ting","last_name":"Liang","full_name":"Liang, Ting"},{"first_name":"Yanzhou","full_name":"Wang, Yanzhou","last_name":"Wang"},{"full_name":"Zeng, Zezhu","last_name":"Zeng","first_name":"Zezhu","id":"54a2c730-803f-11ed-ab7e-95b29d2680e7"},{"last_name":"Wu","full_name":"Wu, Xin","first_name":"Xin"},{"first_name":"Wenjiang","full_name":"Zhou, Wenjiang","last_name":"Zhou"},{"first_name":"Shiyun","last_name":"Xiong","full_name":"Xiong, Shiyun"},{"last_name":"Chen","full_name":"Chen, Shunda","first_name":"Shunda"},{"full_name":"Fan, Zheyong","last_name":"Fan","first_name":"Zheyong"}],"volume":135,"publisher":"AIP Publishing","tmp":{"short":"CC BY (4.0)","image":"/images/cc_by.png","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)"},"article_processing_charge":"Yes (in subscription journal)","related_material":{"link":[{"relation":"software","url":"https://gitlab.com/brucefan1983/nep-data"}]},"publication_status":"published","file":[{"access_level":"open_access","success":1,"content_type":"application/pdf","file_size":3240613,"date_created":"2024-05-13T08:07:44Z","checksum":"4d6abb3ebe058ce8eebf4fc7e9cdda0d","file_name":"2024_JourApplPhysics_Dong.pdf","creator":"dernst","relation":"main_file","date_updated":"2024-05-13T08:07:44Z","file_id":"15382"}],"arxiv":1,"publication_identifier":{"issn":["0021-8979"],"eissn":["1089-7550"]},"oa_version":"Preprint","date_created":"2024-05-05T22:01:03Z","title":"Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials"},{"date_published":"2023-10-02T00:00:00Z","ddc":["540","000"],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","year":"2023","article_number":"6131","intvolume":"        14","citation":{"chicago":"Zeng, Zezhu, Felix Wodaczek, Keyang Liu, Frederick Stein, Jürg Hutter, Ji Chen, and Bingqing Cheng. “Mechanistic Insight on Water Dissociation on Pristine Low-Index TiO2 Surfaces from Machine Learning Molecular Dynamics Simulations.” <i>Nature Communications</i>. Springer Nature, 2023. <a href=\"https://doi.org/10.1038/s41467-023-41865-8\">https://doi.org/10.1038/s41467-023-41865-8</a>.","ama":"Zeng Z, Wodaczek F, Liu K, et al. Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations. <i>Nature Communications</i>. 2023;14. doi:<a href=\"https://doi.org/10.1038/s41467-023-41865-8\">10.1038/s41467-023-41865-8</a>","ista":"Zeng Z, Wodaczek F, Liu K, Stein F, Hutter J, Chen J, Cheng B. 2023. Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations. Nature Communications. 14, 6131.","apa":"Zeng, Z., Wodaczek, F., Liu, K., Stein, F., Hutter, J., Chen, J., &#38; Cheng, B. (2023). Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations. <i>Nature Communications</i>. Springer Nature. <a href=\"https://doi.org/10.1038/s41467-023-41865-8\">https://doi.org/10.1038/s41467-023-41865-8</a>","mla":"Zeng, Zezhu, et al. “Mechanistic Insight on Water Dissociation on Pristine Low-Index TiO2 Surfaces from Machine Learning Molecular Dynamics Simulations.” <i>Nature Communications</i>, vol. 14, 6131, Springer Nature, 2023, doi:<a href=\"https://doi.org/10.1038/s41467-023-41865-8\">10.1038/s41467-023-41865-8</a>.","ieee":"Z. Zeng <i>et al.</i>, “Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations,” <i>Nature Communications</i>, vol. 14. Springer Nature, 2023.","short":"Z. Zeng, F. Wodaczek, K. Liu, F. Stein, J. Hutter, J. Chen, B. Cheng, Nature Communications 14 (2023)."},"day":"02","has_accepted_license":"1","quality_controlled":"1","type":"journal_article","external_id":{"pmid":["37783698"],"isi":["001084354900008"],"arxiv":["2303.07433"]},"language":[{"iso":"eng"}],"_id":"14425","abstract":[{"lang":"eng","text":"Water adsorption and dissociation processes on pristine low-index TiO2 interfaces are important but poorly understood outside the well-studied anatase (101) and rutile (110). To understand these, we construct three sets of machine learning potentials that are simultaneously applicable to various TiO2 surfaces, based on three density-functional-theory approximations. Here we show the water dissociation free energies on seven pristine TiO2 surfaces, and predict that anatase (100), anatase (110), rutile (001), and rutile (011) favor water dissociation, anatase (101) and rutile (100) have mostly molecular adsorption, while the simulations of rutile (110) sensitively depend on the slab thickness and molecular adsorption is preferred with thick slabs. Moreover, using an automated algorithm, we reveal that these surfaces follow different types of atomistic mechanisms for proton transfer and water dissociation: one-step, two-step, or both. These mechanisms can be rationalized based on the arrangements of water molecules on the different surfaces. Our finding thus demonstrates that the different pristine TiO2 surfaces react with water in distinct ways, and cannot be represented using just the low-energy anatase (101) and rutile (110) surfaces."}],"scopus_import":"1","ec_funded":1,"status":"public","isi":1,"date_updated":"2025-04-14T07:54:53Z","publication":"Nature Communications","file_date_updated":"2023-10-16T07:34:49Z","oa_version":"Published Version","date_created":"2023-10-15T22:01:10Z","title":"Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations","arxiv":1,"publication_identifier":{"eissn":["2041-1723"]},"file":[{"checksum":"7d1dffd36b672ec679f08f70ce79da87","file_name":"2023_NatureComm_Zeng.pdf","relation":"main_file","file_id":"14432","date_updated":"2023-10-16T07:34:49Z","creator":"dernst","access_level":"open_access","success":1,"content_type":"application/pdf","file_size":3194116,"date_created":"2023-10-16T07:34:49Z"}],"publication_status":"published","related_material":{"link":[{"relation":"software","url":"https://github.com/BingqingCheng/TiO2-water"}]},"pmid":1,"publisher":"Springer Nature","article_processing_charge":"Yes","corr_author":"1","tmp":{"short":"CC BY (4.0)","image":"/images/cc_by.png","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)"},"month":"10","department":[{"_id":"BiCh"},{"_id":"GradSch"}],"article_type":"original","project":[{"name":"IST-BRIDGE: International postdoctoral program","grant_number":"101034413","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","call_identifier":"H2020"}],"volume":14,"author":[{"last_name":"Zeng","full_name":"Zeng, Zezhu","id":"54a2c730-803f-11ed-ab7e-95b29d2680e7","first_name":"Zezhu"},{"orcid":"0009-0000-1457-795X","first_name":"Felix","id":"8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e","last_name":"Wodaczek","full_name":"Wodaczek, Felix"},{"first_name":"Keyang","full_name":"Liu, Keyang","last_name":"Liu"},{"last_name":"Stein","full_name":"Stein, Frederick","first_name":"Frederick"},{"first_name":"Jürg","last_name":"Hutter","full_name":"Hutter, Jürg"},{"full_name":"Chen, Ji","last_name":"Chen","first_name":"Ji"},{"last_name":"Cheng","full_name":"Cheng, Bingqing","orcid":"0000-0002-3584-9632","first_name":"Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9"}],"oa":1,"doi":"10.1038/s41467-023-41865-8","acknowledgement":"F.S., J.H., and B.C. thank the Swiss National Supercomputing Centre (CSCS) for the generous allocation of CPU hours via production project s1108 at the Piz Daint supercomputer. B.C. acknowledges resources provided by the Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service funded by EPSRC Tier-2 capital grant EP/P020259/1. J.C. acknowledges the Beijing Natural Science Foundation for support under grant No. JQ22001. F.S., and J.H. thank the Swiss Platform for Advanced Scientific Computing (PASC) via the 2021-2024 “Ab Initio Molecular Dynamics at the Exa-Scale” project. This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 101034413."},{"ec_funded":1,"issue":"17","scopus_import":"1","status":"public","date_updated":"2025-09-09T13:31:19Z","publication":"Physical Review B","isi":1,"date_published":"2023-11-01T00:00:00Z","intvolume":"       108","article_number":"174302","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","year":"2023","day":"01","citation":{"chicago":"Ouyang, Niuchang, Zezhu Zeng, Chen Wang, Qi Wang, and Yue Chen. “Role of High-Order Lattice Anharmonicity in the Phonon Thermal Transport of Silver Halide AgX (X=Cl,Br, I).” <i>Physical Review B</i>. American Physical Society, 2023. <a href=\"https://doi.org/10.1103/PhysRevB.108.174302\">https://doi.org/10.1103/PhysRevB.108.174302</a>.","ista":"Ouyang N, Zeng Z, Wang C, Wang Q, Chen Y. 2023. Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I). Physical Review B. 108(17), 174302.","ama":"Ouyang N, Zeng Z, Wang C, Wang Q, Chen Y. Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I). <i>Physical Review B</i>. 2023;108(17). doi:<a href=\"https://doi.org/10.1103/PhysRevB.108.174302\">10.1103/PhysRevB.108.174302</a>","apa":"Ouyang, N., Zeng, Z., Wang, C., Wang, Q., &#38; Chen, Y. (2023). Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I). <i>Physical Review B</i>. American Physical Society. <a href=\"https://doi.org/10.1103/PhysRevB.108.174302\">https://doi.org/10.1103/PhysRevB.108.174302</a>","ieee":"N. Ouyang, Z. Zeng, C. Wang, Q. Wang, and Y. Chen, “Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I),” <i>Physical Review B</i>, vol. 108, no. 17. American Physical Society, 2023.","short":"N. Ouyang, Z. Zeng, C. Wang, Q. Wang, Y. Chen, Physical Review B 108 (2023).","mla":"Ouyang, Niuchang, et al. “Role of High-Order Lattice Anharmonicity in the Phonon Thermal Transport of Silver Halide AgX (X=Cl,Br, I).” <i>Physical Review B</i>, vol. 108, no. 17, 174302, American Physical Society, 2023, doi:<a href=\"https://doi.org/10.1103/PhysRevB.108.174302\">10.1103/PhysRevB.108.174302</a>."},"external_id":{"isi":["001101152500001"]},"abstract":[{"text":"The phonon transport mechanisms and ultralow lattice thermal conductivities (κL) in silver halide AgX (X=Cl,Br,I) compounds are not yet well understood. Herein, we study the lattice dynamics and thermal property of AgX under the framework of perturbation theory and the two-channel Wigner thermal transport model based on accurate machine learning potentials. We find that an accurate extraction of the third-order atomic force constants from largely displaced configurations is significant for the calculation of the κL of AgX, and the coherence thermal transport is also non-negligible. In AgI, however, the calculated κL still considerably overestimates the experimental values even including four-phonon scatterings. Molecular dynamics (MD) simulations using machine learning potential suggest an important role of the higher-than-fourth-order lattice anharmonicity in the low-frequency phonon linewidths of AgI at room temperature, which can be related to the simultaneous restrictions of the three- and four-phonon phase spaces. The κL of AgI calculated using MD phonon lifetimes including full-order lattice anharmonicity shows a better agreement with experiments.","lang":"eng"}],"_id":"14605","language":[{"iso":"eng"}],"quality_controlled":"1","type":"journal_article","article_processing_charge":"No","corr_author":"1","publisher":"American Physical Society","author":[{"first_name":"Niuchang","full_name":"Ouyang, Niuchang","last_name":"Ouyang"},{"id":"54a2c730-803f-11ed-ab7e-95b29d2680e7","first_name":"Zezhu","full_name":"Zeng, Zezhu","last_name":"Zeng"},{"full_name":"Wang, Chen","last_name":"Wang","first_name":"Chen"},{"full_name":"Wang, Qi","last_name":"Wang","first_name":"Qi"},{"first_name":"Yue","last_name":"Chen","full_name":"Chen, Yue"}],"volume":108,"month":"11","department":[{"_id":"BiCh"}],"project":[{"_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","call_identifier":"H2020","grant_number":"101034413","name":"IST-BRIDGE: International postdoctoral program"}],"article_type":"original","doi":"10.1103/PhysRevB.108.174302","acknowledgement":"This work is supported by the Research Grants Council of Hong Kong (Grants No. 17318122 and No. 17306721). The authors are grateful for the research computing facilities offered by ITS, HKU. Z.Z. acknowledges the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie Grant Agreement No. 101034413.","title":"Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I)","date_created":"2023-11-26T23:00:54Z","oa_version":"None","publication_identifier":{"issn":["2469-9950"],"eissn":["2469-9969"]},"publication_status":"published"}]