Predicted interfacial thermal conductance and thermal conductivity of diamond/Al composites with various interfacial coatings

The interfacial thermal conductance （ITC） and thermal conductivity （TC） of diamond/Al composites with various coatings were theoretically studied and discussed. A series of predictions and numerical analyses were performed to investigate the effect of thickness, sound velocity, and other parameters of coating layers on the ITC and TC. It is found that both the ITC and TC decline with increasing coating thickness, especially for the coatings with relatively low thermal conductivity. Nevertheless, if the coating thickness is close to zero, or quite a small value, the ITC and TC are mainly determined by the constants of the coating material. Under this condition, coatings such as Ni, TiC, Mo 2 C, SiC, and Si can significantly improve the ITC and TC of diamond/Al composites. By contrast, coatings like Ag will exert the negative effect. Taking the optimization of interfacial bonding into account, conductive carbides such as TiC or Mo 2 C with low thickness can be the most suitable coatings for diamond/Al composites.

Revealing the specific role of sulfide and nano-alumina in composite solid-state electrolytes for performance-reinforced ether-nitrile copolymers

Composite solid-state electrolytes represent a critical pathway that balances the interface compatibility and lithium-ion conductivity in all-solid-state batteries.The quest for stable and highly ion-conductive combinations between polymers and fillers is vital,but blind attempts are often made due to a lack of understanding of the mechanisms involved in the interaction between polymers and fillers.Herein,we employ in-situ polymerization to prepare a polymer based on an ether-nitrile copolymer with high cathode stability as the foundation and discuss the performance enhancement mechanisms of argyrodite and nano-alumina.With 1%content of sulfide interacting with the polymer at the two-phase interface,the local enhancement of lithium-ion migration capability can be achieved,avoiding the reduction in capacity due to the low ion conductivity of the passivation layer during cycling.The capacity retention after 50cycles at 0.5 C increases from 83.5%to 94.4%.Nano-alumina,through anchoring the anions and interface inhibition functions,eventually poses an initial discharge capacity of 136.8 m A h g^(-1)at 0.5 C and extends the cycling time to 1000 h without short-circuiting in lithium metal batteries.Through the combined action of dual fillers on the composite solid-state electrolyte,promising insights are provided for future material design.

Impact of thermostat on interfacial thermal conductance prediction from non-equilibrium molecular dynamics simulations

The knowledge of interfacial thermal conductance(ITC)is key to understand thermal transport in nanostructures.The non-equilibrium molecular dynamics(NEMD)simulation is a useful tool to calculate the ITC.In this study,we investigate the impact of thermostat on the prediction of the ITC.The Langevin thermostat is found to result in larger ITC than the Nose-Hoover thermostat.In addition,the results from NEMD simulations with the Nose-Hoover thermostat exhibit strong size effect of thermal reservoirs.Detailed spectral heat flux decomposition and modal temperature calculation reveal that the acoustic phonons in hot and cold thermal reservoirs are of smaller temperature difference than optical phonons when using the Nose-Hoover thermostat,while phonons in the Langevin thermostat are of identical temperatures.Such a nonequilibrium state of phonons in the case of the Nose-Hoover thermostat reduces the heat flux of low-to-middle-frequency phonons.We also discuss how enlarging the reservoirs or adding an epitaxial rough wall to the reservoirs affects the predicted ITC,and find that these attempts could help to thermalize the phonons,but still underestimate the heat flux from low-frequency phonons.

Effect of chromium interlayer thickness on interfacial thermal conductance across copper/diamond interface

The thermal conductivity of diamond particles reinforced copper matrix composite as an attractive thermal management material is significantly lowered by the non-wetting heterointerface.The paper investigates the heat transport behavior between a 200-nm Cu layer and a single-crystalline diamond substrate inserted by a chromium(Cr)interlayer having a series of thicknesses from 150 nm down to 5 nm.The purpose is to detect the impact of the modifying interlayer thickness on the interfacial thermal conductance(h)between Cu and diamond.The time-domain thermoreflectance measurements suggest that the introduction of Cr interlayer dramatically improves the h between Cu and diamond owing to the enhanced interfacial adhesion and bridged dissimilar phonon states between Cu and diamond.The h value exhibits a decreasing trend as the Cr interlayer becomes thicker because of the increase in thermal resistance of Cr interlayer.The high h values are observed for the Cr interlayer thicknesses below 21 nm since phononic transport channel dominates the thermal conduction in the ultrathin Cr layer.The findings provide a way to tune the thermal conduction across the metal/nonmetal heterogeneous interface,which plays a pivotal role in designing materials and devices for thermal management applications.

Strain effects on the interfacial thermal conductance of graphene/h-BN heterostructure

Previous experimental and computational results have confirmed that the thermal conductivity of a twodimensional(2D) material can be considerably affected by strain. Numerous attention has been paid to explore the relevant mechanisms. However, the strain effects on the interfacial thermal conductance(ITC) of 2D heterostructure have attracted little attention. Herein, the non-equilibrium molecular dynamics(NEMD) simulations were conducted to the graphene/hexagonal boron nitride(GR/h-BN) heterostructure to investigate the strain effects on the ITC. Three types of strains were considered, i.e., tensile strain, compressive strain, and shear strain.The results indicate that the strain can adjust the ITC for the GR/h-BN heterostructure effectively, and the strain loading direction also influences the ITC. Generally, the tensile strain reduces the ITC of the heterostructure, in addition to the BN-C system at small tensile strain;both the compressive strain and shear strain increase the ITC,especially at a small strain. For the NB-C system, it is more sensitive to the strain loading direction and the yx shear strain of 0.06 is the most effective way to strengthen the ITC. Our results also show that the out-of-plane deformation weakens the in-plane vibration of atoms, leading to a reduction of the interfacial thermal energy transport.

General theories and features of interfacial thermal transport

A clear understanding and proper control of interfacial thermal transport is important in nanoscale devices. In this review, we first discuss the theoretical methods to handle the interfacial thermal transport problem, such as the macroscopic model, molecular dynamics, lattice dynamics, and quantum transport theories. Then we discuss various effects that can significantly affect the interfacial thermal transport, such as the formation of chemical bonds at interface, defects, interface roughness, strain, substrates, atomic species, mass ratios, and structural orientations. Then importantly, we analyze the role of inelastic scattering at the interface, and discuss its application in thermal rectifications. Finally, the challenges and promising directions are discussed.

Polyaniline-based electrocatalysts through emulsion polymerization:Electrochemical and electrocatalytic performances

One of the major challenges associated with fuel cells is the design of highly efficient electrocatalysts to reduce the high overpotential of the oxygen reduction reaction (ORR). Here we report Polyaniline (PANI) based micro/nanomaterials with or without transition metals, prepared by the emulsion polymerization and subsequent heat treatment. PANI microspheres with the diameter of about 0.7 mu m have been prepared in basic (NH3 solution) condition, using two different types of surfactant (CTAB, SDS) as the stabilizer, ammonium persulphate (APS) as oxidant with aniline/surfactants molar ratio at 1/1 under the hydrothermal treatment. PANI nanorods, Fe-PANI, and Fe-Co-PANI have been synthesized in acidic (HCI) medium with aniline/surfactants molar ratio at 1/2 and polymerization carried out without stirring for 24 h. Products mainly Fe-Co-PANI have shown high current density with increasing sweep rate and excellent specific capacitance 1753 F/g at the scan rate of 1 mV/s. Additionally, it has shown high thermal stability by thermogravimetric analysis (TGA). Fe-PANI has been investigated for excellent performance toward ORR with four electron selectivity in the basic electrolyte. The PANI-based catalysts from emulsion polymerization demonstrate that the method is valuable for making non-precious metal heterogeneous electrocatalysts for ORR or energy storage and conversion technology. (C) 2016 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. and Science Press. All rights reserved.

Harnessing wrinkling morphologies of graphene on soft substrates for mechanically programmable interfacial thermal conductance

Strain engineering has been leveraged to tune the thermal properties of materials by introducing stress and manipulating local atomic vibrations,which poses a detrimental threat to the mechanical integrity of materials and structures and limits the capability to regulate thermal transport.Here,we report that the interfacial thermal conductance of graphene on a soft substrate can be regulated by harnessing wrinkling and folding morphologies of graphene,which could be well controlled by managing the prestrain applied to the substrate.These obtained graphene structures are free of significant in-plane mechanical strain and only have infinitesimal distortion to the intrinsic thermal properties of graphene.The subsequent thermal transport studies with pumpprobe non-equilibrium molecular dynamics(MD)simulation show that the thermal conductance between graphene structures and the substrate is uniquely determined by the morphological features of graphene.The atomic density of interfacial interactions,energy dissipation,and temperature distribution are elucidated to understand the thermal transport across each graphene structure and substrate.We further demonstrate that the normalized thermal conductance decreases monotonically with the increase of the equivalent mechanical strain,showing the capability of mechanically programmable interfacial thermal conductance in a broad range of strains.Application demonstrations in search of on-demand thermal conductance are conducted by controlling the geometric morphologies of graphene.This study lays a foundation for regulating interfacial thermal conductance through mechanical loading-induced geometric deformation of materials on a soft substrate,potentially useful in the design of flexible and stretchable structures and devices with tunable thermal management performance.

Pressure-driven anomalous thermal transport behaviors in gallium arsenide

High-pressure has been widely utilized to improve material performances such as thermal conductiv-ityκand interfacial thermal conductance G.Gallium arsenide(GaAs)as a functional semiconductor has attracted extensive attention in high-pressure studies for its technological importance and complex structure transitions.Thermal properties of GaAs under high pressure are urgent needs in physics but remain elusive.Herein,we systematically investigateκGaAs and G Al/GaAs of multi-structure up to -23 GPa.We conclude that:(1)in pressurization,phonon group velocity,lattice defects,and electrons play a central role inκGaAs in elastic,plastic,and metallization regions,respectively.The increased phonon density of states(PDOS)overlap,group velocity,and interfacial bonding enhances G Al/GaAs.(2)In depressurization,electrons remain the dominant factor on κ GaAs from 23 to 13.5 GPa.G Al/GaAs increases dramatically at -12 GPa due to the larger PDOS overlap.With decompressing to ambient,lattice defects including grain size reduction,arsenic vacancies,and partial amorphization reduce κ GaAs to a glass-like value.Remarkably,the released G Al/GaAs is 2.6 times higher than that of the initial.Thus our findings open a new dimension in synergistically realizing glass-like κ and enhancing G,which can facilitate thermoelectric performance and its potential engineering applications.

An analytic model to describe the relationship between conductance and frequency of heterojunction

The admittance measurements of a hetero-junction can be used to derive the density of the interfacial state in the hetero-junction. Hence, prediction conductance via frequency is very useful for comprehension of the admittance of a hetero-junction using a mathematical strategy. From the observations on the curve of the frequencydependent conductance of the hetero-junction an analytic model with four-parameters was developed that relates conductance to frequency; the theoretical results agree quite well with the experimental data. The model shows potential for a variety of applications including different electronic devices. The model is a practical tool that can be readily used for assessing the electronic behaviors of a hetero-junction and is scientifically justifiable. In addition, the mathematical bridge to link the density of the interfacial state of the（pyronine-B）/p-Si structure to energy implies a good route to discuses the density of the interfacial state of interfaces.