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.

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.

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.

Solid-gas interface thermal conductance for the thermal barrier coating with surface roughness:The confinement effect

The yttria-stabilized zirconia(YSZ)is a famous thermal barrier coating material to protect hot-end components of an engine.As a characteristic feature of the YSZ,the surface roughness shall play an important role in the interface thermal conductance between the YSZ and gas,considering that the gas is typically at an extremely high temperature.We investigate the effect of the surface roughness on the thermal conductance of the YSZ-gas interface with surface roughness described by nanoscale pores on the surface of the YSZ.We reveal two competitive mechanisms related to the microstructure of the pore,i.e.,the actual contact area effect and the confinement effect.The increase of the pore depth will enlarge the actual contact area between the YSZ and gas,leading to enhancement of the solid-gas interface thermal conductance.In contrast to the positive actual contact area effect,the geometry-induced confinement effect greatly reduces the interface thermal conductance.These findings shall offer some fundamental understandings for the microscopic mechanisms of the YSZ-gas interface thermal conductance.

Thermal conductance in a two-slit quantum waveguide

Using the scattering-matrix method, we investigate the thermal conductance in a two-slit quantum waveguide at low temperature. The results show that the total thermal conductance decreases monotonically with temperature increasing. Moreover, we find that the behaviours of the thermal conductance versus temperature are different for different types of slits.

Thermal Conductance of Cu and Carbon Nanotube Interface Enhanced by a Graphene Layer

Thermal conduetances between Cu and graphene covered carbon nanotubes （gCNTs） are calculated by molecular dynamics simulations. The results show that the thermal conductance is about ten times larger than that of Cu- CNT interface. The enhanced thermal conductance is due to the larger contact area introduced by the graphene layer and the stronger thermal transfer ability of the Cu-gCNT interface. From the linear increasing thermal conductance with the increasing total contact area, an effective contact area of such an interface can be defined.

Simulations of thermal conductance across tilt grain boundaries in graphene

Non-equilibrium molecular dynamics （MD） method was performed to simulate the thermal transporta- tion process in graphene nanoribbons （GNRs）. A convenient way was conceived to introduce tilt grain boundaries （GBs） into the graphene lattice by repetitive removing C atom rows along certain directions. Comprehensive MD simulations reveal that larger-angle GBs are effective thermal barriers and substantially reduce the average thermal conductivity of GNRs. The GB thermal conductivity is ~ 10 W-m-1 .K-l for a bicrystal GNR with a misorientation of 21.8%, which is -97 % less than that of a prefect GNR with the same size. The total thermal resistance has a monotonic dependence on the den- sity of the 5-7 defects along the GBs. A theoretical model is proposed to capture this relation and resolve the contribu- tions by both the reduction in the phonon mean free path and the defect-induced thermal resistance.

Crossover to Quantized Thermal Conductance in Nanotubes and Nanowires

Using the non-equilibrium Green’s function techniques with interatomic potentials, we study the temperature dependence and the crossover of thermal conductance from the usual behavior proportional to the cross-sectional area at room temperature to the universal quantized behavior at low temperature for carbon nanotubes, silicon nanowires, and diamond nanowires. We find that this crossover of thermal conductance occurs smoothly for the quasi-one-dimensional materials and its universal behavior is well reproduced by the simplified model characterized by two parameters.

Thermal conduction of one-dimensional carbon nanomaterials and nanoarchitectures

This review summarizes the current studies of the thermal transport properties of one-dimensional （1D） carbon nano- materials and nanoarchitectures. Considering different hybridization states of carbon, emphases are laid on a variety of 1D carbon nanomaterials, such as diamond nanothreads, penta-graphene nanotubes, supernanotnbes, and carbyne. Based on experimental measurements and simulation/calculation results, we discuss the dependence of the thermal conductivity of these 1D carbon nanomaterials on a wide range of factors, including the size effect, temperature influence, strain effect, and others. This review provides an overall understanding of the thermal transport properties of 1D carbon nanomaterials and nanoarchitectures, which paves the way for effective thermal management at nanoscale.

Thermal conductivity of carbon-based nanomaterials:Deep understanding of the structural effects

The thermal conductivity of carbon-based nanomaterials(e.g.carbon nanotubes,graphene,graphene aerogels,and carbon fibers)is a physical property of great scientific and engineering importance.Thermal conductivity tailoring via structure engineering is widely conducted to meet the requirement of different applications.Traditionally,the thermal conductivity-temperature relation is used to analyze the structural effect but this relation is extremely affected by effect of temperature-dependence of specific heat.In this paper,detailed review and discussions are provided on the thermal reffusivity theory to analyze the structural effects on thermal conductivity.For the first time,the thermal reffusivity-temperature trend in fact uncovers very strong structural degrading with reduced temperature for various carbon-based nanomaterials.The residual thermal reffusivity at the 0 K limit can be used to directly calculate the structure thermal domain(STD)size,a size like that determined by x-ray diffraction,but reflects phonon scattering.For amorphous carbon materials or nanomaterials that could not induce sufficient x-ray scattering,the STD size probably provides the only available physical domain size for structure analysis.Different from many isotropic and anisotropic materials,carbon-based materials(e.g.graphite,graphene,and graphene paper)have Van der Waals bonds in the c-axis direction and covalent bonds in the a-axis direction.This results in two different kinds of phonons whose specific heat,phonon velocity,and mean free path are completely different.A physical model is proposed to introduce the anisotropic specific heat and temperature concept,and to interpret the extremely long phonon mean free path despite the very low thermal conductivity in the c-axis direction.This model also can be applied to other similar anisotropic materials that feature Van der Waals and covalent bonds in different directions.

Improvement strategy on thermophysical properties of A_(2)B_(2)O_(7)-type rare earth zirconates for thermal barrier coatings applications:A review

The A_(2)B_(2)O_(7)-type rare earth zirconate compounds have been considered as promising candidates for thermal barrier coating(TBC) materials because of their low sintering rate,improved phase stability,and reduced thermal conductivity in contrast with the currently used yttria-partially stabilized zirconia (YSZ) in high operating temperature environments.This review summarizes the recent progress on rare earth zirconates for TBCs that insulate high-temperature gas from hot-section components in gas turbines.Based on the first principles,molecular dynamics,and new data-driven calculation approaches,doping and high-entropy strategies have now been adopted in advanced TBC materials design.In this paper,the solid-state heat transfer mechanism of TBCs is explained from two aspects,including heat conduction over the full operating temperature range and thermal radiation at medium and high temperature.This paper also provides new insights into design considerations of adaptive TBC materials,and the challenges and potential breakthroughs are further highlighted for extreme environmental applications.Strategies for improving thermophysical performance are proposed in two approaches:defect engineering and material compositing.

Dynamic response of a thermal transistor to time-varying signals

Thermal transistor,the thermal analog of an electronic transistor,is one of the most important thermal devices for microscopic-scale heat manipulating.It is a three-terminal device,and the heat current flowing through two terminals can be largely controlled by the temperature of the third one.Dynamic response plays an important role in the application of electric devices and also thermal devices,which represents the devices’ability to treat fast varying inputs.In this paper,we systematically study two typical dynamic responses of a thermal transistor,i.e.,the response to a step-function input(a switching process)and the response to a square-wave input.The role of the length L of the control segment is carefully studied.It is revealed that when L is increased,the performance of the thermal transistor worsens badly.Both the relaxation time for the former process and the cutoff frequency for the latter one follow the power-law dependence on L quite well,which agrees with our analytical expectation.However,the detailed power exponents deviate from the expected values noticeably.This implies the violation of the conventional assumptions that we adopt.

Boron nitride silicone rubber composite foam with low dielectric and high thermal conductivity

Silicone rubber(SR)is widely used in the field of electronic packaging because of its low dielectric properties.In this work,the porosity of the SR was improved,and the dielectric constant of the SR foam was reduced by adding expanded microspheres(EM).Then,the thermal conductivity of the system was improved by combining the modified boron nitride(f-BN).The results showed that after the f-BN was added,the dielectric constant and dielectric loss were much lower than those of pure SR.Micron-sized modified boron nitride(f-mBN)improved the dielectric and thermal conductivity of the SR foam better than that of nano-sized modified boron nitride(f-nBN),but f-nBN improved the volume resistivity,tensile strength,and thermal stability of the SR better than f-mBN.When the mass ratio of f-mBN and fnBN is 2:1,the thermal conductivity of the SR foam reaches the maximum value of 0.808 W·m^(-1)·K^(-1),which is 6.5 times that before the addition.The heat release rate and fire growth index are the lowest,and the improvement in flame retardancy is mainly attributed to the high thermal stability and physical barrier of f-BN.

Highly Thermally Conductive and Structurally Ultra‑Stable Graphitic Films with Seamless Heterointerfaces for Extreme Thermal Management

Highly thermally conductive graphitic film(GF)materials have become a competitive solution for the thermal management of high-power electronic devices.However,their catastrophic structural failure under extreme alternating thermal/cold shock poses a significant challenge to reliability and safety.Here,we present the first investigation into the structural failure mechanism of GF during cyclic liquid nitrogen shocks(LNS),which reveals a bubbling process characterized by“permeation-diffusion-deformation”phenomenon.To overcome this long-standing structural weakness,a novel metal-nanoarmor strategy is proposed to construct a Cu-modified graphitic film(GF@Cu)with seamless heterointerface.This well-designed interface ensures superior structural stability for GF@Cu after hundreds of LNS cycles from 77 to 300 K.Moreover,GF@Cu maintains high thermal conductivity up to 1088 W m^(−1)K^(−1)with degradation of less than 5%even after 150 LNS cycles,superior to that of pure GF(50%degradation).Our work not only offers an opportunity to improve the robustness of graphitic films by the rational structural design but also facilitates the applications of thermally conductive carbon-based materials for future extreme thermal management in complex aerospace electronics.

Preparation of Polyurea Elastomer with Flame Retardant, Insulation and Thermal Conductivity Properties

By using 6,6-((sulfonylbis(4,1-phenylene)bis(azanediyl))bis(thiophen-2-ylm-ethylene))bis6H-di-benzo[c,e][1,2]oxaphosphinine 6-oxide(DOPO-N)as phosphorus-nitrogen flame retardant,the polyurea(PUA)with flame retardant properties(PUA/DOPO-N)was prepared.In addition,organically modified montmorillonite(OMMT)and magnesium hydroxide(MH)were used as co-effectors respectively,and the flame retardant PUA(PUA/DOPO-N/OMMT and PUA/DOPO-N/MH)were also prepared.Thermal properties,flame retardant properties,flame retardant mechanism and mechanical properties of PUA/DOPO-N,PUA/DOPO-N/OMMT and PUA/DOPO-N/MH were investigated by thermogravimetric(TG)analysis,limiting oxygen index(LOI),UL 94,cone calorimeter test,scanning electron microscopy(SEM),and tensile test.The results show that the LOI value of PUA/20%DOPO-N,PUA/18%DOPO-N/2%OMMT and PUA/15%DOPO-N/5%MH are 27.1%,27.7%,and 28.3%,respectively,and UL 94 V-0 rating is attained.Compared with PUA,the peak heat release rate(pk-HRR),total heat release(THR)and average effective heat combustion(av-EHC)of PUA/20%DOPO-N,PUA/18%DOPO-N/2%OMMT and PUA/15%DOPO-N/5%MH decrease significantly.SEM results indicate that the residual chars of PUA/20%DOPO-N,PUA/18%DOPO-N/2%OMMT and PUA/15%DOPO-N/5%MH are completer and more compact.The complex of DOPO-N/OMMT and DOPO-N/MH have synergistic flame retardancy.The mechanical properties of PUA can be improved by the addition of DOPO-N,DOPO-N/OMMT and DOPO-N/MH,respectively.The insulation performance test shows that the volume resistivity of PUA/20%DOPO-N is 6.25×10^(16)Ω.cm.Furthermore,by using modified boron nitride(MBN)as heat dissipating material,the complex of PUA/MBN was prepared,and the thermal conductivity of PUA/MBN was investigated.The thermal conductivity of PUA/8%MBN complex coating at room temperature is 0.166 W/(M·K),which is a 163%improvement over pure PUA.

Prediction of the thermal conductivity of Mg–Al–La alloys by CALPHAD method

Mg-Al alloys have excellent strength and ductility but relatively low thermal conductivity due to Al addition.The accurate prediction of thermal conductivity is a prerequisite for designing Mg-Al alloys with high thermal conductivity.Thus,databases for predicting temperature-and composition-dependent thermal conductivities must be established.In this study,Mg-Al-La alloys with different contents of Al2La,Al3La,and Al11La3phases and solid solubility of Al in the α-Mg phase were designed.The influence of the second phase(s) and Al solid solubility on thermal conductivity was investigated.Experimental results revealed a second phase transformation from Al_(2)La to Al_(3)La and further to Al_(11)La_(3)with the increasing Al content at a constant La amount.The degree of the negative effect of the second phase(s) on thermal diffusivity followed the sequence of Al2La>Al3La>Al_(11)La_(3).Compared with the second phase,an increase in the solid solubility of Al in α-Mg remarkably reduced the thermal conductivity.On the basis of the experimental data,a database of the reciprocal thermal diffusivity of the Mg-Al-La system was established by calculation of the phase diagram (CALPHAD)method.With a standard error of±1.2 W/(m·K),the predicted results were in good agreement with the experimental data.The established database can be used to design Mg-Al alloys with high thermal conductivity and provide valuable guidance for expanding their application prospects.

Phonon resonance modulation in weak van der Waals heterostructures:Controlling thermal transport in graphene-silicon nanoparticle systems

The drive for efficient thermal management has intensified with the miniaturization of electronic devices.This study explores the modulation of phonon transport within graphene by introducing silicon nanoparticles influenced by van der Waals forces.Our approach involves the application of non-equilibrium molecular dynamics to assess thermal conductivity while varying the interaction strength,leading to a noteworthy reduction in thermal conductivity.Furthermore,we observe a distinct attenuation in length-dependent behavior within the graphene-nanoparticles system.Our exploration combines wave packet simulations with phonon transmission calculations,aligning with a comprehensive analysis of the phonon transport regime to unveil the underlying physical mechanisms at play.Lastly,we conduct transient molecular dynamics simulations to investigate interfacial thermal conductance between the nanoparticles and the graphene,revealing an enhanced thermal boundary conductance.This research not only contributes to our understanding of phonon transport but also opens a new degree of freedom for utilizing van der Waals nanoparticle-induced resonance,offering promising avenues for the modulation of thermal properties in advanced materials and enhancing their performance in various technological applications.

Bio-PCM Panels Composed of Renewable Materials Interact with Solar Heating Systems for Building Thermal Insulation

This article aims to present the feasibility of storing thermal energy in buildings for solar water heating while maintaining the comfort environment for residential buildings.Our contribution is the creation of insulating composite panels made of bio-based phase change materials(bio-PCM is all from coconut oil),cement and renewable materials(treated wood fiber and organic clay).The inclusion of wood fibers improved the thermal properties;a simple 2%increase of wood fiber decreased the heat conductivity by approximately 23.42%.The issues of bio-PCM leakage in the cement mortar and a roughly 56.5%reduction in thermal conductivity with bio-PCM stability in composite panels can be resolved by treating wood fibers with an adjuvant by impregnating them in bio-PCM in the presence of the treated clay generated.Clay and wood fiber were treated with adjuvants that are both biological and environmentally acceptable,as confirmed by FTIR spectroscopy.The heat transfer bench(DIDATEK)showed a decrease in thermal conductivity.By using differential scanning calorimetric(DSC)analysis,the investigation of thermal stability and enthalpy during two heating cycles of pure bio-PCM and composite bio-PCM was validated.The novel renewable material was used to create composite panels for the trial prototype,which took the shape of a component attached to the solar heating system,33.57%less heat was lost,according to the heat transfer research.The outcomes demonstrated the possibility of replacing traditional electric water heating in residential buildings with solar water heating systems.