Dynamic mesophase transition induces anomalous suppressed and anisotropic phonon thermal transport
Abstract The physical/chemical properties undergo significant transformations in the different states arising from phase transition. However, due to the lack of a dynamic perspective, transitional mesophases are largely underexamined, constrained by the high resource burden of first principles. Here...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2024-12-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-024-01442-z |
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| _version_ | 1849220665057476608 |
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| author | Linfeng Yu Kexin Dong Qi Yang Yi Zhang Zheyong Fan Xiong Zheng Huimin Wang Zhenzhen Qin Guangzhao Qin |
| author_facet | Linfeng Yu Kexin Dong Qi Yang Yi Zhang Zheyong Fan Xiong Zheng Huimin Wang Zhenzhen Qin Guangzhao Qin |
| author_sort | Linfeng Yu |
| collection | DOAJ |
| description | Abstract The physical/chemical properties undergo significant transformations in the different states arising from phase transition. However, due to the lack of a dynamic perspective, transitional mesophases are largely underexamined, constrained by the high resource burden of first principles. Here, using molecular dynamics (MD) simulations empowered by the machine-learning potential, we proffer an innovative paradigm for phase transition: regulating the thermal transport properties via the transitional mesophase triggered by a uniaxial force field. We investigate the mechanical, electrical, and thermal transport properties of the two-dimensional carbon allotrope of Janus-graphene with strain-engineered phase transition. Notably, we found that the transitional mesophase significantly suppresses the thermal conductivity and induces strong anisotropy near the phase transition point. Through machine-learning-driven MD simulations, we achieved high-precision atomic-level simulations of Janus-graphene. The results show that thermal vibration-induced intermediate amorphous or interfacial phases induce strong and anisotropic interfacial thermal resistance. The investigation not only endows us with a novel perspective on mesophases during phase transitions but also enhances our holistic comprehension of the evolution of material properties. |
| format | Article |
| id | doaj-art-8a0fc241d2cf4e7291e405b9230aadee |
| institution | Kabale University |
| issn | 2057-3960 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj-art-8a0fc241d2cf4e7291e405b9230aadee2024-12-08T12:37:35ZengNature Portfolionpj Computational Materials2057-39602024-12-0110111010.1038/s41524-024-01442-zDynamic mesophase transition induces anomalous suppressed and anisotropic phonon thermal transportLinfeng Yu0Kexin Dong1Qi Yang2Yi Zhang3Zheyong Fan4Xiong Zheng5Huimin Wang6Zhenzhen Qin7Guangzhao Qin8State Key Laboratory of Advanced Design and Manufacturing Technology for Vehicle, College of Mechanical and Vehicle Engineering, Hunan UniversityState Key Laboratory of Advanced Design and Manufacturing Technology for Vehicle, College of Mechanical and Vehicle Engineering, Hunan UniversityState Key Laboratory of Advanced Design and Manufacturing Technology for Vehicle, College of Mechanical and Vehicle Engineering, Hunan UniversityState Key Laboratory of Advanced Design and Manufacturing Technology for Vehicle, College of Mechanical and Vehicle Engineering, Hunan UniversityCollege of Physical Science and Technology, Bohai UniversityState Key Laboratory of Advanced Design and Manufacturing Technology for Vehicle, College of Mechanical and Vehicle Engineering, Hunan UniversityHunan Key Laboratory for Micro-Nano Energy Materials & Device and School of Physics and Optoelectronics, Xiangtan UniversitySchool of Physics and Microelectronics, Zhengzhou UniversityState Key Laboratory of Advanced Design and Manufacturing Technology for Vehicle, College of Mechanical and Vehicle Engineering, Hunan UniversityAbstract The physical/chemical properties undergo significant transformations in the different states arising from phase transition. However, due to the lack of a dynamic perspective, transitional mesophases are largely underexamined, constrained by the high resource burden of first principles. Here, using molecular dynamics (MD) simulations empowered by the machine-learning potential, we proffer an innovative paradigm for phase transition: regulating the thermal transport properties via the transitional mesophase triggered by a uniaxial force field. We investigate the mechanical, electrical, and thermal transport properties of the two-dimensional carbon allotrope of Janus-graphene with strain-engineered phase transition. Notably, we found that the transitional mesophase significantly suppresses the thermal conductivity and induces strong anisotropy near the phase transition point. Through machine-learning-driven MD simulations, we achieved high-precision atomic-level simulations of Janus-graphene. The results show that thermal vibration-induced intermediate amorphous or interfacial phases induce strong and anisotropic interfacial thermal resistance. The investigation not only endows us with a novel perspective on mesophases during phase transitions but also enhances our holistic comprehension of the evolution of material properties.https://doi.org/10.1038/s41524-024-01442-z |
| spellingShingle | Linfeng Yu Kexin Dong Qi Yang Yi Zhang Zheyong Fan Xiong Zheng Huimin Wang Zhenzhen Qin Guangzhao Qin Dynamic mesophase transition induces anomalous suppressed and anisotropic phonon thermal transport npj Computational Materials |
| title | Dynamic mesophase transition induces anomalous suppressed and anisotropic phonon thermal transport |
| title_full | Dynamic mesophase transition induces anomalous suppressed and anisotropic phonon thermal transport |
| title_fullStr | Dynamic mesophase transition induces anomalous suppressed and anisotropic phonon thermal transport |
| title_full_unstemmed | Dynamic mesophase transition induces anomalous suppressed and anisotropic phonon thermal transport |
| title_short | Dynamic mesophase transition induces anomalous suppressed and anisotropic phonon thermal transport |
| title_sort | dynamic mesophase transition induces anomalous suppressed and anisotropic phonon thermal transport |
| url | https://doi.org/10.1038/s41524-024-01442-z |
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