Thermal conductivity of hydrate and effective thermal conductivity of hydrate-bearing sediment

The research on the thermal property of the hydrate has recently made great progress,including the understanding of hydrate thermal conductivity and effective thermal conductivity(ETC)of hydratebearing sediment.The thermal conductivity of hydrate is of great significance for the hydrate-related field,such as the natural gas hydrate exploitation and prevention of the hydrate plugging in oil or gas pipelines.In order to obtain a comprehensive understanding of the research progress of the hydrate thermal conductivity and the ETC of hydrate-bearing sediment,the literature on the studies of the thermal conductivity of hydrate and the ETC of hydrate-bearing sediment were summarized and reviewed in this study.Firstly,experimental studies of the reported measured values and the temperature dependence of the thermal conductivity of hydrate were discussed and reviewed.Secondly,the studies of the experimental measurements of the ETC of hydrate-bearing sediment and the effects of temperature,porosity,hydrate saturation,water saturation,thermal conductivity of porous medium,phase change,and other factors on the ETC of hydrate-bearing sediment were discussed and reviewed.Thirdly,the research progress of modeling on the ETC of the hydrate-bearing sediment was reviewed.The thermal conductivity determines the heat transfer capacity of the hydrate reservoir and directly affects the hydrate exploitation efficiency.Future efforts need to be devoted to obtain experimental data of the ETC of hydrate reservoirs and establish models to accurately predict the ETC of hydrate-bearing sediment.

Deterioration of equivalent thermal conductivity of granite subjected to heating-cooling treatment

Understanding the thermal conductivity of granite is critical for many geological and deep engineering applications.The heated granite was subjected to air-,water-,and liquid nitrogen(LN2-)coolings in this context.The transient hot-wire technique was used to determine the equivalent thermal conductivity(ETC)of the granite before and after treatment.The deterioration mechanism of ETC is analyzed from the meso-perspective.Finally,the numerical model is used to quantitatively study the impact of cooling rate on the microcrack propagation and heat conduction characteristics of granite.The results show that the ETC of granite is not only related to the heating temperature,but also affected by the cooling rate.The ETC of granite decreases nonlinearly with increasing heating temperature.A faster cooling rate causes a greater decrease in ETC at the same heating temperature.The higher the heating temperature,the stronger the influence of cooling rate on ETC.The main explanation for the decrease in ETC of granite is the increase in porosity and microcrack density produced by the formation and propagation of pore structure and microcracks during heating and cooling.Further analysis displays that the damage of granite at the heating stage is induced by the difference in thermal expansion and elastic properties of mineral particles.At the cooling stage,the faster cooling rate causes a higher temperature gradient,which in turn produces greater thermal stress.As a result,it not only causes new cracks in the granite,but also aggravates the damage at the heating stage,which induces a further decrease in the heat conduction performance of granite,and this scenario is more obvious at higher temperatures.

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.

Flexible and Robust Functionalized Boron Nitride/Poly(p‑Phenylene Benzobisoxazole)Nanocomposite Paper with High Thermal Conductivity and Outstanding Electrical Insulation

With the rapid development of 5G information technology,thermal conductivity/dissipation problems of highly integrated electronic devices and electrical equipment are becoming prominent.In this work,“high-temperature solid-phase&diazonium salt decomposition”method is carried out to prepare benzidine-functionalized boron nitride(m-BN).Subsequently,m-BN/poly(pphenylene benzobisoxazole)nanofiber(PNF)nanocomposite paper with nacremimetic layered structures is prepared via sol–gel film transformation approach.The obtained m-BN/PNF nanocomposite paper with 50 wt%m-BN presents excellent thermal conductivity,incredible electrical insulation,outstanding mechanical properties and thermal stability,due to the construction of extensive hydrogen bonds andπ–πinteractions between m-BN and PNF,and stable nacre-mimetic layered structures.Itsλ∥andλ_(⊥)are 9.68 and 0.84 W m^(-1)K^(-1),and the volume resistivity and breakdown strength are as high as 2.3×10^(15)Ωcm and 324.2 kV mm^(-1),respectively.Besides,it also presents extremely high tensile strength of 193.6 MPa and thermal decomposition temperature of 640°C,showing a broad application prospect in high-end thermal management fields such as electronic devices and electrical equipment.

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.

Synergistically Improved Mechanical Properties and Thermal Conductivity of Hypoeutectic AlSiNiFeMg Alloy Prepared by Ultrasonic-assisted Casting

We employed a melt ultrasonic treatment near the liquidus to prepare a high-thermal-conductivity Al-4Si-2Ni-0.8Fe-0.4Mg alloy.The influences of various ultrasonic powers on its microstructure,mechanical properties,and thermal conductivity were investigated.It is shown that near-liquidus ultrasonication significantly refines the alloy grains and eutectic structure,synergistically improving the alloy’s mechanical properties and thermal conductivity.Specifically,the grain size decreased by 84.5%from 941.4 to 186.2μm.Increasing the ultrasonic power improved the thermal conductivity of the alloy slightly and significantly enhanced its mechanical properties.At an ultrasonic power of 2100 W,the tensile strength,yield strength,elongation rate,and thermal conductivity were 216 MPa,142 MPa,6.3%,and 169 W/(m·k),respectively.

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.

Advances in Liquid Crystal Epoxy:Molecular Structures,Thermal Conductivity,and Promising Applications in Thermal Management

Traditional heat conductive epoxy composites often fall short in meeting the escalating heat dissipation demands of large-power,high-frequency,and highvoltage insulating packaging applications,due to the challenge of achieving high thermal conductivity(k),desirable dielectric performance,and robust thermomechanical properties simultaneously.Liquid crystal epoxy(LCE)emerges as a unique epoxy,exhibiting inherently high k achieved through the self-assembly of mesogenic units into ordered structures.This characteristic enables liquid crystal epoxy to retain all the beneficial physical properties of pristine epoxy,while demonstrating a prominently enhanced k.As such,liquid crystal epoxy materials represent a promising solution for thermal management,with potential to tackle the critical issues and technical bottlenecks impeding the increasing miniaturization of microelectronic devices and electrical equipment.This article provides a comprehensive review on recent advances in liquid crystal epoxy,emphasizing the correlation between liquid crystal epoxy’s microscopic arrangement,organized mesoscopic domain,k,and relevant physical properties.The impacts of LC units and curing agents on the development of ordered structure are discussed,alongside the consequent effects on the k,dielectric,thermal,and other properties.External processing factors such as temperature and pressure and their influence on the formation and organization of structured domains are also evaluated.Finally,potential applications that could benefit from the emergence of liquid crystal epoxy are reviewed.

Simultaneously improving thermal conductivity,mechanical properties and metal fluidity through Cu alloying in Mg-Zn-based alloys

Mg-Zn-based alloys have been widely used in computer,communication,and consumer(3C)products due to excellent thermal conductivity.However,it is still a challenge to balance their mechanical performance and thermal conductivity.Here,we investigate microstructure,mechanical performance,thermal conductivity and metal fluidity of Mg-5Zn(wt.%)alloy after Cu alloying by experimental and simulation methods.First,Mg-5Zn alloy consist ofα-Mg matrix and interdendritic MgZn phases.As the Cu content increases,however,MgZn phases disappear but intragranular Mg_(2)Cu and interdendritic MgZnCu phases appear in Mg-5Zn-Cu alloys.Besides,the grain size ofα-Mg phase is refined and the volume fraction of MgZnCu phase increases as the Cu content increases.Second,Cu addition is found to improve thermal conductivity of Mg-5Zn alloy remarkably.Especially,Mg-5Zn-4Cu alloy exhibits the best thermal conductivity of 124 W/(m·K),which is mainly due to the significant reduction in both solid solubility of Zn in theα-Mg matrix and lattice distortion ofα-Mg matrix.Moreover,a stable crystal structure of MgZnCu phase also contributes to an increased thermal conductivity based on first principles and molecular dynamics simulations.Third,Cu addition simultaneously enhances strength and ductility of Mg-5Zn alloy.Tensile yield strength and elongation of Mg-5Zn-6Cu alloy reach 117 MPa and 18.0%,respectively,which is a combined result of refinement,solution,second phase,and dislocation strengthening.Finally,combined with a phase field simulation,we found that Cu addition enhances metal fluidity of Mg-5Zn alloy.On the one hand,Cu alloying not only delays dendrite growth but also prolongs solidification time.On the other hand,MgZnCu phase stabilizes the dendrite growth of theα-Mg phases by reducing energy consumption during solidification of liquid metal.This work demonstrates that Cu alloying is an ideal strategy for synergistically improving the thermal conductivity,mechanical performance and metal fluidity of Mg-based alloys.

Simultaneously enhanced thermal conductivity and mechanical performance of carbon nanotube reinforced ZK61 matrix composite

Alloying seriously deteriorates the thermal conductivity of magnesium(Mg)alloys,thus,restricts their applications in the fields of computer,communication,and consumer products.In order to improve the thermal conductivity of Mg alloys,adding carbon nanotube(CNT)combined with aging treatment is proposed in this work,i.e.fabricating the D-CNT(a kind of dispersed CNT)reinforced ZK61 matrix composite via powder metallurgy,and conducting aging treatment to the composite.Results indicate the as-aged ZK61/0.6 wt.%D-CNT composite achieved an excellent thermal conductivity of 166 W/(mK),exhibiting 52.3%enhancement in comparison with matrix,as well as tensile yield strength of 321 MPa,ultimate tensile strength of 354 of MPa,and elongation of 14%.The simultaneously enhanced thermal conductivity and mechanical performance are mainly attributed to:(1)the embedded interface of the D-CNT with matrix and(2)the coherent interface of precipitates with matrix.It is expected the current work can provide a clue for devising Mg matrix composites with integrated structural and functional performances,and enlarge the current restricted applications of Mg alloys.

Recent advancements in thermal conductivity of magnesium alloys

As highly integrated circuits continue to advance,accompanied by a growing demand for energy efficiency and weight reduction,materials are confronted with mounting challenges pertaining to thermal conductivity and lightweight properties.By virtue of numerous intrinsic mechanisms,as a result,the thermal conductivity and mechanical properties of the Mg alloys are often inversely related,which becomes a bottleneck limiting the application of Mg alloys.Based on several effective modification methods to improve the thermal conductivity of Mg alloys,this paper describes the law of how they affect the mechanical properties,and clearly indicates that peak aging treatment is one of the best ways to simultaneously enhance an alloy's thermal conductivity and mechanical properties.As the most frequently used Mg alloy,cast alloys exhibit substantial potential for achieving high thermal conductivity.Moreover,recent reports indicate that hot deformation can significantly improve the mechanical properties while maintaining,and potentially slightly enhancing,the alloy's thermal conductivity.This presents a meaningful way to develop Mg alloys for applications in the field of small-volume heat dissipation components that require high strength.This comprehensive review begins by outlining standard testing and prediction methods,followed by the theoretical models used to predict thermal conductivity,and then explores the primary influencing factors affecting thermal conductivity.The review summarizes the current development status of Mg alloys,focusing on the quest for alloys that offer both high thermal conductivity and high strength.It concludes by providing insights into forthcoming prospects and challenges within this field.

GaInX_3(X=S,Se,Te):Ultra-low thermal conductivity and excellent thermoelectric performance

Seeking intrinsically low thermal conductivity materials is a viable strategy in the pursuit of high-performance thermoelectric materials.Here,by using first-principles calculations and semiclassical Boltzmann transport theory,we systemically investigate the carrier transport and thermoelectric properties of monolayer Janus GaInX_(3)(X=S,Se,Te).It is found that the lattice thermal conductivities can reach values as low as 3.07 W·m^(-1)·K^(-1),1.16 W·m^(-1)·K^(-1)and 0.57 W·m^(-1)·K^(-1)for GaInS_(3),GaInSe_(3),and GaInTe_(3),respectively,at room temperature.This notably low thermal conductivity is attributed to strong acoustic-optical phonon coupling caused by the presence of low-frequency optical phonons in GaInX_(3) materials.Furthermore,by integrating the charac teristics of electronic and thermal transport,the dimensionless figure of merit ZT can reach maximum values of 0.95,2.37,and 3.00 for GaInS_(3),GaInSe_(3),and GaInTe_(3),respectively.Our results suggest that monolayer Janus GaInX_(3)(X=S,Se,Te)is a promising candidate for thermoelectric and heat management applications.

A novel approach for the composition design of high-entropy fluorite oxides with low thermal conductivity

High-entropy fluorite oxides(HEFOs)show significant potential for thermal protection applications due to their advantageous combination of low thermal conductivity and high Yong’s modulus.However,the factors influencing its formation have not been well studied,and a systematic method for compositional design has not yet been established.In this paper,the effects of oxygen vacancy concentration(O_(vac))and mean cation radius(r¯)on formability of HEFOs were investigated to develop a compositional design approach.The results indicate that an appropriate r¯and Ovac is crucial for promoting the formability of single-phase(Ca_(x)Ce_(y1)Zr_(y2)Hf_(z)Sn_(z)Ti_(z))O_(2−δ)HEFOs.High mass/size disorder and an appropriate Ovac(10%)result in(Ca_(0.2)Ce_(0.1)4Zr_(0.1)2Hf_(0.18)Sn_(0.18)Ti_(0.18))O_(2−δ)exhibiting the lowest thermal conductivity of 1.24 W·m^(−1)·K^(−1).Building upon these insights and employing a valence combination strategy,three new single-phase HEFOs with low thermal conductivity were successfully designed and synthesized,namely,(La0.28Y0.28Ce0.18Zr0.18W0.08)O2−δ,(La_(_(0.3))Y_(_(0.3))Ce_(0.2)Nb_(0.1)Ta_(0.1))O_(2−δ),and(Yb_(0.52)Ce_(0.12)Zr_(0.12)Sn_(0.12)Nb_(0.12))O_(2−δ).This design approach will provide a valuable reference for the design of other high-entropy oxides.

Effects of Diamond on the Mechanical Properties and Thermal Conductivity of Si_(3)N_(4)Composites Fabricated Using Spark Plasma Sintering

Micrometer-sized diamonds were incorporated into silicon nitride(Si_(3)N_(4))matrix to manufacture high-performance Si_(3)N_(4)-based composites using spark plasma sintering at 1500℃under 50 MPa.The effects of the diamond content on the phase composition,microstructure,mechanical properties and thermal conductivity of the composites were investigated.The results showed that the addition of diamond could effectively improve the hardness of the material.The thermal conductivity of Si_(3)N_(4)increased to 52.97 W/m·k at the maximum with the addition of 15 wt%diamond,which was 27.5%higher than that of the monolithic Si_(3)N_(4).At this point,the fracture toughness was 7.54 MPa·m^(1/2).Due to the addition of diamond,the composite material generated a new substance,MgSiN2,which effectively combined Si_(3)N_(4)with diamond.MgSiN2 might improve the hardness and thermal conductivity of the materials.

Charge-balanced codoping enables exceeding doping limit and ultralow thermal conductivity

Materials with low thermal conductivity are applied extensively in energy management,and breaking the amorphous limits of thermal conductivity to solids has attracted widespread attention from scientists.Doping is a common strategy for achieving low thermal conductivity that can offer abundant scattering centers in which heavier dopants always result in lower phonon group velocities and lower thermal conductivities.However,the amount of equivalent heavyatom single dopant available is limited.Unfortunately,nonequivalent heavy dopants have finite solubility because of charge imbalance.Here,we propose a charge balance strategy for SnS by substituting Sn2+with Ag^(+)and heavy Bi^(3+),improving the doping limit of Ag from 2%to 3%.Ag and Bi codoping increases the point defect concentration and introduces abundant boundaries simultaneously,scattering the phonons at both the atomic scale and nanoscale.The thermal conductivity of Ag0.03Bi0.03Sn0.94S decreased to 0.535 W·m^(−1)·K^(−1)at room temperature and 0.388 W·m^(−1)·K^(−1)at 275°C,which is below the amorphous limit of 0.450 W·m^(−1)·K^(−1)for SnS.This strategy offers a simple way to enhance the doping limit and achieve ultralow thermal conductivity in solids below the amorphous limit without precise structural modification.

Multi-scale Modeling and Finite Element Analyses of Thermal Conductivity of 3D C/SiC Composites Fabricating by Flexible-Oriented Woven Process

Thermal conductivity is one of the most significant criterion of three-dimensional carbon fiber-reinforced SiC matrix composites(3D C/SiC).Represent volume element(RVE)models of microscale,void/matrix and mesoscale proposed in this work are used to simulate the thermal conductivity behaviors of the 3D C/SiC composites.An entirely new process is introduced to weave the preform with three-dimensional orthogonal architecture.The 3D steady-state analysis step is created for assessing the thermal conductivity behaviors of the composites by applying periodic temperature boundary conditions.Three RVE models of cuboid,hexagonal and fiber random distribution are respectively developed to comparatively study the influence of fiber package pattern on the thermal conductivities at the microscale.Besides,the effect of void morphology on the thermal conductivity of the matrix is analyzed by the void/matrix models.The prediction results at the mesoscale correspond closely to the experimental values.The effect of the porosities and fiber volume fractions on the thermal conductivities is also taken into consideration.The multi-scale models mentioned in this paper can be used to predict the thermal conductivity behaviors of other composites with complex structures.

Theoretical study on the effective thermal conductivity of silica aerogels based on a cross-aligned and cubic pore model

Aerogel nanoporous materials possess high porosity, high specific surface area, and extremely low density due to their unique nanoscale network structure. Moreover, their effective thermal conductivity is very low, making them a new type of lightweight and highly efficient nanoscale super-insulating material. However, prediction of their effective thermal conductivity is challenging due to their uneven pore size distribution. To investigate the internal heat transfer mechanism of aerogel nanoporous materials, this study constructed a cross-aligned and cubic pore model(CACPM) based on the actual pore arrangement of SiO_(2) aerogel. Based on the established CACPM, the effective thermal conductivity expression for the aerogel was derived by simultaneously considering gas-phase heat conduction, solid-phase heat conduction, and radiative heat transfer. The derived expression was then compared with available experimental data and the Wei structure model. The results indicate that, according to the model established in this study for the derived thermal conductivity formula of silica aerogel, for powdery silica aerogel under the conditions of T = 298 K, a_(2)= 0.85, D_(1)= 90 μm, ρ = 128 kg/m^(3), within the pressure range of 0–10^(5)Pa, the average deviation between the calculated values and experimental values is 10.51%. In the pressure range of 10^(3)–10^(4)Pa, the deviation between calculated values and experimental values is within 4%. Under these conditions, the model has certain reference value in engineering verification. This study also makes a certain contribution to the research of aerogel thermal conductivity heat transfer models and calculation formulae.

Improving thermal conductivity of Mg-Si-Zn-Cu alloy through minimizing electron scattering at phase interface

The primary cause of the decrease in thermal conductivity of conventional thermal conductive magnesium alloys is electron scattering brought on by solute atoms.However,the impact of phase interface on thermal conductivity of magnesium alloys is usually disregarded.This study has developed a Mg-Si-Zn-Cu alloy with high thermal conductivity that is distinguished by having a very low solute atom content and a significant number of phase interfaces.The thermal conductivity of the Mg^(-1).38Si-0.5Zn-0.5Cu alloy raises from its untreated value of 133.2 W/(m·K)to 142.2 W/(m·K),which is 91%of the thermal conductivity of pure Mg.This is accomplished by subjecting the alloy to both 0.8wt%Ce modification and T6 heat treatment.The morphology of eutectic Mg_(2)Si phase is changed by Ce modification and heat treatment,and as a result,the scattering of electrons at the Mg_(2)Si/Mg interface is reduced,resulting in increase of the alloy’s thermal conductivity.

Local thermal conductivity of inhomogeneous nano-fluidic films:A density functional theory perspective

Combining the mean field Pozhar-Gubbins(PG)theory and the weighted density approximation,a novel method for local thermal conductivity of inhomogeneous fluids is proposed.The correlation effect that is beyond the mean field treatment is taken into account by the simulation-based empirical correlations.The application of this method to confined argon in slit pore shows that its prediction agrees well with the simulation results,and that it performs better than the original PG theory as well as the local averaged density model(LADM).In its further application to the nano-fluidic films,the influences of fluid parameters and pore parameters on the thermal conductivity are calculated and investigated.It is found that both the local thermal conductivity and the overall thermal conductivity can be significantly modulated by these parameters.Specifically,in the supercritical states,the thermal conductivity of the confined fluid shows positive correlation to the bulk density as well as the temperature.However,when the bulk density is small,the thermal conductivity exhibits a decrease-increase transition as the temperature is increased.This is also the case in which the temperature is low.In fact,the decrease-increase transition in both the small-bulk-density and low-temperature cases arises from the capillary condensation in the pore.Furthermore,smaller pore width and/or stronger adsorption potential can raise the critical temperature for condensation,and then are beneficial to the enhancement of the thermal conductivity.These modulation behaviors of the local thermal conductivity lead immediately to the significant difference of the overall thermal conductivity in different phase regions.

Thermal conductivity of GeTe crystals based on machine learning potentials

GeTe has attracted extensive research interest for thermoelectric applications.In this paper,we first train a neuroevolution potential(NEP)based on a dataset constructed by ab initio molecular dynamics,with the Gaussian approximation potential(GAP)as a reference.The phonon density of states is then calculated by two machine learning potentials and compared with density functional theory results,with the GAP potential having higher accuracy.Next,the thermal conductivity of a GeTe crystal at 300 K is calculated by the equilibrium molecular dynamics method using both machine learning potentials,and both of them are in good agreement with the experimental results;however,the calculation speed when using the NEP potential is about 500 times faster than when using the GAP potential.Finally,the lattice thermal conductivity in the range of 300 K-600 K is calculated using the NEP potential.The lattice thermal conductivity decreases as the temperature increases due to the phonon anharmonic effect.This study provides a theoretical tool for the study of the thermal conductivity of GeTe.