arXiv subjects

Ting Liang

Publications and source records attributed to Ting Liang.

23 records · Page 2Linked to original sources

arXiv2023

Twist-Dependent Anisotropic Thermal Conductivity in Homogeneous MoS$_2$ Stacks

Thermal transport property of homogeneous twisted molybdenum disulfide (MoS$_2$) is investigated using non-equilibrium molecular dynamics simulations with the state-of-art force fields. The simulation results demonstrate that the cross-plane thermal conductivity strongly depends on the interfacial twist angle, while it has only a minor effect on the in-plane thermal conductivity, exhibiting a highly anisotropic nature. A frequency-decomposed phonon analysis showed that both the cross-plane and in-plane thermal conductivity of MoS$_2$ are dominated by the low-frequency phonons below 15 THz. As the interfacial twist angle increases, these low-frequency phonons significantly attenuate the phonon transport across the interface, leading to impeded cross-plane thermal transport. However, the in-plane phonon transport is almost unaffected, which allows for maintaining high in-plane thermal conductivity. Additionally, our study revealed the strong size dependence for both cross-plane and in-plane thermal conductivities due to the low-frequency phonons of MoS$_2$. The maximum in-plane to cross-plane thermal anisotropy ratio is estimated as 400 for twisted MoS$_2$ from our simulation, which is in the same order of magnitude as recent experimental results (~900). Our study highlights the potential of twist engineering as a tool for tailoring the thermal transport properties of layered materials.

physics.comp-ph↗

arXiv2023

Ultra-soft Thermal Diodes Enabled by Dual-Alkane-Based Phase Change Composites

Thermal diode, a type of device that allows heat to flow in one direction preferentially, can be employed in many thermal applications. However, if the mechanical compliance of the thermal diode is poor, which prevents its intimate contact with heat source or sink surfaces, the thermal rectification performance cannot be used to its full extent. In this work, we introduce a heterojunction thermal diode made of a phase change material (PCM) consisting of dual alkanes (hexadecane and paraffine wax) and polyurethane. The fabricated thermal diode exhibits an ultra soft mechanical feature, with a low elastic modulus of 0.4 KPa and larger than 300% elongation until failure: the best values reported to date for thermal diodes. The measured thermal rectification factor is as high as 1.42 that in line with the theoretical model prediction. Molecular dynamic simulations reveal that the thermal rectification mechanism of the PCM based thermal diode originates from the crystal-amorphous phase transition of the hexadecane terminal as the temperature bias flips. Therefore, the heat flow in the forward direction is greater than the flux in the reverse direction. A series of experiments and finite element analyses are employed to verify the feasibility of thermal diodes for applications. Our results demonstrate that the fabricated thermal diode can be potentially used in building envelop to help with temperature regulation and thus reduce energy consumption for space cooling or heating.

physics.app-ph↗

arXiv2022

Variable thermal transport in black, blue, and violet phosphorene from extensive atomistic simulations with a neuroevolution potential

Phosphorus has diverse chemical bonds and even in its two-dimensional form there are three stable allotropes: black phosphorene (Black-P), blue phosphorene (Blue-P), and violet phosphorene (Violet-P). Due to the complexity of these structures, no efficient and accurate classical interatomic potential has been developed for them. In this paper, we develop an efficient machine-learned neuroevolution potential model for these allotropes and apply it to study thermal transport in them via extensive molecular dynamics (MD) simulations. Based on the homogeneous nonequilibrium MD method, the thermal conductivities are predicted to be $12.5 \pm 0.2$ (Black-P in armchair direction), $78.4 \pm 0.4$ (Black-P in zigzag direction), $128 \pm 3$ (Blue-P), and $2.36 \pm 0.05$ (Violet-P) $\mathrm{Wm^{-1}K^{-1}}$. The underlying reasons for the significantly different thermal conductivity values in these allotropes are unraveled through spectral decomposition, phonon eigenmodes, and phonon participation ratio. Under external tensile strain, the thermal conductivity in black-P and violet-P are finite, while that in blue-P appears unbounded due to the linearization of the flexural phonon dispersion that increases the phonon mean free paths in the zero-frequency limit.

physics.comp-ph↗

arXiv2022

Abnormally High Thermal Conductivity in Fivefold Twinned Diamond Nanowires

Fivefold twins (5FTs), discovered nearly 200 years ago, are a common multiply twinned structure that usually dramatically deteriorate the thermal transport properties of nanomaterials. Here, we report the anomalous thermal conductivity ($κ$) in a novel fivefold twinned diamond nanowires (5FT-DNWs). The $κ$ of 5FT-DNWs is effectively enhanced by the defects of 5FT boundaries, and non-monotonically changes with the cross-sectional area ($\textit{S}$). Above the critical $\textit{S}$ = 7.1 nm$^{2}$, 5FT-DNWs show a constant value of $κ$, whereas below it, there appears a sharp increase in $κ$ with decreasing $\textit{S}$. More importantly, 5FT-DNWs with minimal $\textit{S}$ show a superior $κ$ over the bulk diamond. By confirming the Normal-process-dominated scattering event, it is demonstrated that the phonon hydrodynamic behavior plays a determinative role in abnormally high $κ$ of 5FT-DNWs with small $\textit{S}$. The super-transported phonon hydrodynamic phenomenon unveiled in the twinned diamond nanowires may provide a new route for pursuing highly thermally conductive nanomaterials.

physics.comp-ph↗

arXiv2019

Van der Waals stacked multilayer in-plane graphene/hexagonal boron nitride heterostructure: its interfacial thermal transport properties

Combining both vertical and in-plane two-dimensional (2D) heterostructures opens up the possibility to create an unprecedented architecture using 2D atomic layer building blocks. The thermal transport properties of such mixed heterostructures, critical to various applications in nanoelectronics, however, have not been thoroughly explored. Herein, we construct two configurations of multilayer in-plane graphene/hexagonal boron nitride (Gr/h-BN) heterostructures (i.e. mixed heterostructures) via weak van der Waals (vdW) interactions and systematically investigate the dependence of their interfacial thermal conductance (ITC) on the number of layers using non-equilibrium molecular dynamics (NEMD) simulations. The computational results show that the ITC of two configurations of multilayer in-plane Gr/h-BN heterostructures (MIGHHs) decrease with increasing layer number n and both saturate at n = 3. And surprisingly, we find that the MIGHH is more advantageous to interfacial thermal transport than the monolayer in-plane Gr/h-BN heterostructure, which is in strong contrast to the commonly held notion that the multilayer structures of Gr and h-BN suppress the phonon transmission. The underlying physical mechanisms for these puzzling phenomena are probed through the analyses of heat flux, temperature jump, stress concentration factor, overlap of phonon vibrational spectra and phonon participation ratio. In particular, by changing the stacking angle of MIGHH, a higher ITC can be obtained due to the thermal rectification behavior. Furthermore, we find that the ITC in MIGHH can be well-regulated by controlling the coupling strength between layers. Our findings here are of significance for understanding the interfacial thermal transport behaviors of multilayer in-plane Gr/h-BN heterostructure, and are expected to attract extensive interest in exploring its new physics and applications.

cond-mat.mtrl-sci↗