Chalcogenide perovskites are being actively considered for photovoltaic, optoelectronic, and thermoelectric applications due to their high carrier mobility, strong light absorption, long-term stability, and environment-friendliness. For all these applications, thermal properties play a key role in determining the performance and lifetime of perovskite systems. In this work, we have developed a machine-learning Gaussian approximation potential to study the structural and thermal transport properties of chalcogenide perovskite CaZrS 3 . We show that the GAP achieves a DFT-level accuracy in describing both cubic and orthorhombic CaZrS 3 , with 2-4 orders of magnitude reduced computational cost. Specifically, we applied the GAP to predict the lattice thermal conductivities ( κ L ) and phonon properties of orthorhombic CaZrS 3 from 200 to 900 K by considering four-phonon processes. Compared to its counterpart CaZrSe 3 , the CaZrS 3 exhibits comparably low but relatively more anisotropic κ L mainly due to its strong anharmonicity and anisotropic group velocities. Specifically, its thermal conductivities along the a-and c-axis are close and notably lower than that along the b -axis. Optical phonons contribute as high as nearly half of the total thermal conductivity throughout the entire temperature range. Particularly, we observe non-*
{"title":"Anisotropic Thermal Transport in Chalcogenide Perovskite CaZrS3 from Machine Learning Interatomic Potential","authors":"Yinglei Wang, Jialin Tang, Guotai Li, Jiongzhi Zheng, Xiaohan Song, Qi Wang, Zheng Cui, Lin Cheng, Ruiqiang Guo","doi":"10.30919/es952","DOIUrl":"https://doi.org/10.30919/es952","url":null,"abstract":"Chalcogenide perovskites are being actively considered for photovoltaic, optoelectronic, and thermoelectric applications due to their high carrier mobility, strong light absorption, long-term stability, and environment-friendliness. For all these applications, thermal properties play a key role in determining the performance and lifetime of perovskite systems. In this work, we have developed a machine-learning Gaussian approximation potential to study the structural and thermal transport properties of chalcogenide perovskite CaZrS 3 . We show that the GAP achieves a DFT-level accuracy in describing both cubic and orthorhombic CaZrS 3 , with 2-4 orders of magnitude reduced computational cost. Specifically, we applied the GAP to predict the lattice thermal conductivities ( κ L ) and phonon properties of orthorhombic CaZrS 3 from 200 to 900 K by considering four-phonon processes. Compared to its counterpart CaZrSe 3 , the CaZrS 3 exhibits comparably low but relatively more anisotropic κ L mainly due to its strong anharmonicity and anisotropic group velocities. Specifically, its thermal conductivities along the a-and c-axis are close and notably lower than that along the b -axis. Optical phonons contribute as high as nearly half of the total thermal conductivity throughout the entire temperature range. Particularly, we observe non-*","PeriodicalId":36059,"journal":{"name":"Engineered Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73499664","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Hui Wang, Xiaolin Wang, Yan Li, Zhe Liu, M. F. Ahmed, Xiaoqing Zhang, C. Zeng
This paper reports on the fabrication and characterization of piezoelectrets using three types of cyclic olefin copolymers (COCs). The COCs (COC 6017, 6013, 8007) differ considerably in their glass transition temperatures, thermal stability, and mechanical flexibility. The piezoelectrets were fabricated using a carbon dioxide-assisted assembly of a multi-layer non-overlapping structure followed by contact charging. The piezoelectricity was characterized by quasi-static piezoelectric coefficients. Piezoelectrets from the three COCs all showed excellent piezoelectric activity with the quasi-static piezoelectric coefficient reaching up to 1600 pC/N. The thermal stability of the three types of piezoelectret was investigated by thermally stimulated discharge (TSD). The discharge peaks for 6017, 6013, and 8007 were found to be around 210 o C, 180 o C, and 130 o C, respectively. The electrical and electromechanical characteristics of the piezoelectrets were further probed by electric hysteresis loop measurements, butterfly loop measurements, and dielectric resonance spectra for all three types of materials. The study provided the first systematic and comprehensive investigation of the potential of the family of COC copolymers in piezoelectric applications, broadening the materials choices and design space of porous polymer-based piezoelectric materials.
{"title":"Piezoelectrets from Cyclic Olefin Copolymers with Different Mechanical and Thermomechanical Properties: A Comparative Study","authors":"Hui Wang, Xiaolin Wang, Yan Li, Zhe Liu, M. F. Ahmed, Xiaoqing Zhang, C. Zeng","doi":"10.30919/es8d810","DOIUrl":"https://doi.org/10.30919/es8d810","url":null,"abstract":"This paper reports on the fabrication and characterization of piezoelectrets using three types of cyclic olefin copolymers (COCs). The COCs (COC 6017, 6013, 8007) differ considerably in their glass transition temperatures, thermal stability, and mechanical flexibility. The piezoelectrets were fabricated using a carbon dioxide-assisted assembly of a multi-layer non-overlapping structure followed by contact charging. The piezoelectricity was characterized by quasi-static piezoelectric coefficients. Piezoelectrets from the three COCs all showed excellent piezoelectric activity with the quasi-static piezoelectric coefficient reaching up to 1600 pC/N. The thermal stability of the three types of piezoelectret was investigated by thermally stimulated discharge (TSD). The discharge peaks for 6017, 6013, and 8007 were found to be around 210 o C, 180 o C, and 130 o C, respectively. The electrical and electromechanical characteristics of the piezoelectrets were further probed by electric hysteresis loop measurements, butterfly loop measurements, and dielectric resonance spectra for all three types of materials. The study provided the first systematic and comprehensive investigation of the potential of the family of COC copolymers in piezoelectric applications, broadening the materials choices and design space of porous polymer-based piezoelectric materials.","PeriodicalId":36059,"journal":{"name":"Engineered Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85737800","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Density Functional Theory based Study of the Interaction Energy Between Ethyl Tin (IV) Chloride and Derivatives of Pyridine","authors":"R. Sharma, Manendra S. Chauhan","doi":"10.30919/es8d872","DOIUrl":"https://doi.org/10.30919/es8d872","url":null,"abstract":"","PeriodicalId":36059,"journal":{"name":"Engineered Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74631452","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Experimental Evaluation of a Vapor Compression Cycle Integrated With a Phase Change Material Storage Tank for Peak Load Shaving","authors":"Alireza Riahi, M. Shafii","doi":"10.30919/es8d870","DOIUrl":"https://doi.org/10.30919/es8d870","url":null,"abstract":"","PeriodicalId":36059,"journal":{"name":"Engineered Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88212716","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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