摘要
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,usingmolecular 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 highprecision atomic-level simulations of Janus-graphene.The results show that thermal vibrationinduced intermediate amorphous or interfacial phases induce strong and anisotropic interfacial thermal resistance.The investigation not only endows uswith a novel perspective onmesophases during phase transitions but also enhances our holistic comprehension of the evolution of material properties.
基金
supported by the National Natural Science Foundation of China(Grant No.52006057)
National Key R&D Program of China(2023YFB2408100)
the Natural Science Foundation of Chongqing,China(No.CSTB2022NSCQ-MSX0332)
the Fundamental Research Funds for the Central Universities(Grant Nos.531119200237)
the State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body at Hunan University(Grant No.52175013)
supported by Hunan Provincial Innovation Foundation for Postgraduate CX20240396
H.W.is supported by the National Natural Science Foundation of China(Grant No.51906097)
Z.Q.is supported by the National Natural Science Foundation of China(Grant No.12274374)
L.Y.is supported by Hunan Provincial Innovation Foundation For Postgraduates.
