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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| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
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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| Summary: | 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. |
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| ISSN: | 2057-3960 |