Study of lattice thermal conductivity of alpha-zirconium by molecular dynamics simulation

The non-equilibrium molecular dynamics method is adapted to calculate the phonon thermal conductivity of alphazirconium. By exchanging velocities of atoms in different regions, the stable heat flux and the temperature gradient are established to calculate the thermal conductivity. The phonon thermal conductivities under different conditions, such as different heat exchange frequencies, different temperatures, different crystallographic orientations, and crossing grain boundary （GB）, are studied in detail with considering the finite size effect. It turns out that the phonon thermal conductivity decreases with the increase of temperature, and displays anisotropies along different crystallographic orientations. The phonon thermal conductivity in [0001] direction （close-packed plane） is largest, while the values in other two directions of [2īī0] and [01ī0] are relatively close. In the region near GB, there is a sharp temperature drop, and the phonon thermal conductivity is about one-tenth of that of the single crystal at 550 K, suggesting that the GB may act as a thermal barrier in the crystal.

Molecular dynamics simulation of decomposition and thermal conductivity of methane hydrate in porous media

The hydrate has characteristics of low thermal conductivity and temperature sensitivity. To further analysis the mechanism of thermal conductivity and provide method for the exploitation, transportation and utilization of hydrate, the effect of decomposition and thermal conductivity of methane hydrate in porous media has been studied by using the molecular dynamics simulation. In this study, the simulation is carried out under the condition of temperature 253.15 K-273.15 K and pressure 1 MPa. The results show that the thermal conductivity of methane hydrate increases with the increase of temperature and has a faster growth near freezing. With the addition of porous media, the thermal conductivity of the methane hydrate improves significantly. The methane hydrate-porous media system also has the characteristics of vitreous body.With the decrease of the pore size of the porous media, thermal conductivity of the system increases gradually at the same temperature. It can be ascertained that the porous media of different pore sizes have strengthened the role of the thermal conductivity of hydrates.

Molecular dynamics simulation of thermal conductivity of silicone rubber

Silicone rubber is widely used as a kind of thermal interface material(TIM)in electronic devices.However few studies have been carried out on the thermal conductivity mechanism of silicone rubber.This paper investigates the thermal conductivity mechanism by non-equilibrium molecular dynamics(NEMD)in three aspects:chain length,morphology,and temperature.It is found that the effect of chain length on thermal conductivity varies with morphologies.In crystalline state where the chains are aligned,the thermal conductivity increases apparently with the length of the silicone-oxygen chain,the thermal conductivity of 79 nm-long crystalline silicone rubber could reach 1.49 W/(m·K).The thermal conductivity of amorphous silicone rubber is less affected by the chain length.The temperature dependence of thermal conductivity of silicone rubbers with different morphologies is trivial.The phonon density of states(DOS)is calculated and analyzed.The results indicate that crystalline silicone rubber with aligned orientation has more low frequency phonons,longer phonon MFP,and shorter conducting path,which contribute to a larger thermal conductivity.

Effect of isotope doping on phonon thermal conductivity of silicene nanoribbons: A molecular dynamics study

Silicene, a silicon analogue of graphene, has attracted increasing research attention in recent years because of its unique electrical and thermal conductivities. In this study, phonon thermal conductivity and its isotopic doping effect in silicene nanoribbons（SNRs） are investigated by using molecular dynamics simulations. The calculated thermal conductivities are approximately 32 W/mK and 35 W/mK for armchair-edged SNRs and zigzag-edged SNRs, respectively, which show anisotropic behaviors. Isotope doping induces mass disorder in the lattice, which results in increased phonon scattering, thus reducing the thermal conductivity. The phonon thermal conductivity of isotopic doped SNR is dependent on the concentration and arrangement pattern of dopants. A maximum reduction of about 15% is obtained at 50% randomly isotopic doping with ^（30）Si. In addition, ordered doping（i.e., isotope superlattice） leads to a much larger reduction in thermal conductivity than random doping for the same doping concentration. Particularly, the periodicity of the doping superlattice structure has a significant influence on the thermal conductivity of SNR. Phonon spectrum analysis is also used to qualitatively explain the mechanism of thermal conductivity change induced by isotopic doping. This study highlights the importance of isotopic doping in tuning the thermal properties of silicene, thus guiding defect engineering of the thermal properties of two-dimensional silicon materials.

Molecular dynamics study on the dependence of thermal conductivity on size and strain in GaN nanofilms

The thermal conductivity of GaN nanofilm is simulated by using the molecular dynamics(MD)method to explore the influence of the nanofilm thickness and the pre-strain field under different temperatures.It is demonstrated that the thermal conductivity of GaN nanofilm increases with the increase of nanofilm thickness,while decreases with the increase of temperature.Meanwhile,the thermal conductivity of strained GaN nanofilms is weakened with increasing the tensile strain.The film thickness and environment temperature can affect the strain effect on the thermal conductivity of GaN nanofilms.In addition,the analysis of phonon properties of GaN nanofilm shows that the phonon dispersion and density of states of GaN nanofilms can be significantly modified by the film thickness and strain.The results in this work can provide the theoretical supports for regulating the thermal properties of GaN nanofilm through tailoring the geometric size and strain engineering.

Tunable Anisotropic Lattice Thermal Conductivity in One-Dimensional Superlattices from Molecular Dynamics Simulations

Engineering nanostructured superlattices provides an effective solution toward the realization of high-performance thermoelectric device and thermal management materials,where the anisotropic thermal conductivity is critical for designing orientation-dependent thermal devices.Herein,the lattice thermal conductivity anisotropy of Al/Ag superlattices as one typical example of superlattice materials is investigated utilizing non-equilibrium molecular dynamics simulations.The cross-plane and in-plane lattice thermal conductivities of one-dimensional superlattices are in the ranges of 0.5–3.2 W/(m·K)and 1.8–5.1 W/(m·K)at different period lengths,respectively,both of which are smaller than those of bulk materials.More specifically,the cross-plane lattice thermal conductivity of superlattices increases with the period length,while the in-plane phonon thermal conductivity first increases and then trends to convergence,resulting in the non-monotonic thermal anisotropy value.To further reveal the microscopic phonon transport mechanism,the interfacial phonon thermal resistance,density of states and spectral phonon transmission coefficient including anharmonic phonon properties under different period lengths are calculated.Our results can be helpful for understanding phonon transport in low-dimensional materials and provide guidance for optimizing the thermal conductivity anisotropy of superlattice materials in the application ranging from thermoelectric devices to thermal management in micro/nano systems.

Lattice Thermal Conductivity of Boron Nitride Nanoribbon from Molecular Dynamics Simulation

The lattice thermal conductivity of boron nitride nanoribbon（BNNR） is calculated by using equilibrium molecular dynamics（EMD） simulation method. The Green–Kubo relation derived from linear response theory is used to acquire the thermal conductivity from heat current auto-correlation function（HCACF）. HCACF of the selected BNNR system shows a tendency of a very fast decay and then be followed by a very slow decay process,finally,approaching zero approximately within 3 ps. The convergence of lattice thermal conductivity demonstrates that the thermal conductivity of BNNR can be simulated by EMD simulation using several thousands of atoms with periodic boundary conditions. The results show that BNNR exhibit lower thermal conductivity than that of boron nitride（BN） monolayer,which indicates that phonons boundary scatting significantly suppresses the phonons transport in BNNR. Vacancies in BNNR greatly affect the lattice thermal conductivity,in detail,only 1% concentration of vacancies in BNNR induce a 60% reduction of the lattice thermal conductivity at room temperature.

Alkyl group functionalization-induced phonon thermal conductivity attenuation in graphene nanoribbons

We calculated the room-temperature phonon thermal conductivity and phonon spectrum of alkyl group-functionalized zigzag graphene nanoribbons(ZGNRs) with molecular dynamics simulations. The increase in both chain length and concentration of alkyl groups caused remarkable reduction of phonon thermal conductivity in functionalized ZGNRs. Phonon spectra analysis showed that functionalization of ZGNR with alkyl functional groups induced phonon–structural defect scattering, thus leading to the reduction of phonon thermal conductivity of ZGNR. Our study showed that surface functionalization is an effective routine to tune the phonon thermal conductivity of GNRs, which is useful in graphene thermal-related applications.

Influence of chirality on the thermal conductivity of single-walled carbon nanotubes

The influence of chirality on the thermal conductivity of single-walled carbon nanotubes （SWNTs） is discussed in this paper, using a non-equilibrium molecular dynamics （NEMD） method. The tube lengths of the SWNTs studied here are 20, 50, and 100 nm, respectively, and at each length the relationship between chiral angle and thermal conductivity of a SWNT is revealed. We find that if the tube length is relatively short, the influence of chirality on the thermal conductivity of a SWNT is more obvious and that a SWNT with a larger chiral angle has a greater thermal conductivity. Moreover, the thermal conductivity of a zigzag SWNT is smaller than that of an armchair one. As the tube length becomes longer, the thermal conductivity increases while the influence of chirality on the thermal conductivity decreases.

Thermal conductivity of multi-walled carbon nanotubes:Molecular dynamics simulations

Heat conduction in single-walled carbon nanotubes （SWCNTs） has been investigated by using various methods, while less work has been focused on multi-walled carbon nanotubes （MWCNTs）. The thermal conductivities of the double-walled carbon nanotubes （DWCNTs） with two different temperature control methods are studied by using molecular dynamics （MD） simulations. One case is that the heat baths （HBs） are imposed only on the outer wall, while the other is that the HBs are imposed on both the two walls. The results show that the ratio of the thermal conductivity of DWCNTs in the first case to that in the second case is inversely proportional to the ratio of the cross-sectional area of the DWCNT to that of its outer wall. In order to interpret the results and explore the heat conduction mechanisms, the inter-wall thermal transport of DWCNTs is simulated. Analyses of the temperature profiles of a DWCNT and its two walls in the two cases and the inter- wall thermal resistance show that in the first case heat is almost transported only along the outer wall, while in the second case a DWCNT behaves like parallel heat transport channels in which heat is transported along each wall independently. This gives a good explanation of our results and presents the heat conduction mechanisms of MWCNTs.

Effect of Chain Configuration on Thermal Conductivity of Polyethylene-A Molecular Dynamic Simulation Study

Stretched polyethylene(PE)fibers are found to have super high thermal conductivity,while the bulk of polyethylene is usually thermal insulating even for those with high crystalline degree.A molecular dynamic simulation is deliberately carried out to examine the relationship between chain configuration and thermal conductivity of polyethylene.In this simulation study,independent and interacting PE chains being stretched are compared with the aim to find out the effect of stretching on thermal conductivity of PE.Various crystallization conditions for PE bulk are considered.It is found that heat transports predominately along the covalent chain rather than across chains in PE crystals.Our simulation study helps to understand experimental findings on thermal conductivity of PE at different states.W e also predict that amorphous PE may be super thermally conductive if chains are strictly stretched along heat flux.

Molecular dynamics study of thermal conductivities of cubic diamond,lonsdaleite,and nanotwinned diamond via machine-learned potential

Diamond is a wide-bandgap semiconductor with a variety of crystal configurations,and has the potential applications in the field of high-frequency,radiation-hardened,and high-power devices.There are several important polytypes of diamonds,such as cubic diamond,lonsdaleite,and nanotwinned diamond(NTD).The thermal conductivities of semiconductors in high-power devices at different temperatures should be calculated.However,there has been no reports about thermal conductivities of cubic diamond and its polytypes both efficiently and accurately based on molecular dynamics(MD).Here,using interatomic potential of neural networks can provide obvious advantages.For example,comparing with the use of density functional theory(DFT),the calculation time is reduced,while maintaining high accuracy in predicting the thermal conductivities of the above-mentioned three diamond polytypes.Based on the neuroevolution potential(NEP),the thermal conductivities of cubic diamond,lonsdaleite,and NTD at 300 K are respectively 2507.3 W·m^(-1)·K^(-1),1557.2 W·m^(-1)·K^(-1),and 985.6 W·m^(-1)·K^(-1),which are higher than the calculation results based on Tersoff-1989 potential(1508 W·m^(-1)·K^(-1),1178 W·m^(-1)·K^(-1),and 794 W·m^(-1)·K^(-1),respectively).The thermal conductivities of cubic diamond and lonsdaleite,obtained by using the NEP,are closer to the experimental data or DFT data than those from Tersoff-potential.The molecular dynamics simulations are performed by using NEP to calculate the phonon dispersions,in order to explain the possible reasons for discrepancies among the cubic diamond,lonsdaleite,and NTD.In this work,we propose a scheme to predict the thermal conductivity of cubic diamond,lonsdaleite,and NTD precisely and efficiently,and explain the differences in thermal conductivity among cubic diamond,lonsdaleite,and NTD.

Thermal conductivity of carbon nanoring linked graphene sheets:A molecular dynamics investigation

Improving the thermal conduction across graphene sheets is of great importance for their applications in thermal management. In this paper, thermal transport across a hybrid structure lbrmed by two graphene nanoribbons and carbon nanorings （CNRs） was investigated by molecular dynamics simulations. The effects of linker diameter, number, and height on thermal conductivity of the CNRs-graphene hybrid structures were studied respectively, and the CNRs were found effective in transmitting the phonon modes of GNRs. The hybrid structure with 2 linkers showed the highest thermal conductivity of 68.8 W·m^-1·K^-1. Our work presents important insight into fundamental principles governing the thermal conduction across CNR junctions and provides useful guideline for designing CNR-graphene structure with superior thermal conductivity.

Thermal transport properties of defective graphene:A molecular dynamics investigation

In this work the thermal transport properties of graphene nanoribbons with randomly distributed vacancy defects are investigated by the reverse non-equilibrium molecular dynamics method. We find that the thermal conductivity of the graphene nanoribbons decreases as the defect coverage increases and is saturated in a high defect ratio range. Further analysis reveals a strong mismatch in the phonon spectrum between the unsaturated carbon atoms in 2-fold coordination around the defects and the saturated carbon atoms in 3-fold coordination, which induces high interfacial thermal resistance in defective graphene and suppresses the thermal conductivity. The defects induce a complicated bonding transform from sp2 to hybrid sp--sp2 network and trigger vibration mode density redistribution, by which the phonon spectrum conversion and strong phonon scattering at defect sites are explained. These results shed new light on the understanding of the thermal transport behavior of graphene-based nanomaterials with new structural configurations and pave the way for future designs of thermal management phononic devices.

Thermal transport property of Ge_(34) and d-Ge investigated by molecular dynamics and the Slack's equation

In this study, we evaluate the values of lattice thermal conductivity κL of type Ⅱ Ge clathrate （Ge34） and diamond phase Ge crystal （d-Ce） with the equilibrium molecular dynamics （EMD） method and the Slack＇s equation. The key parameters of the Slack＇s equation are derived from the thermodynamic properties obtained from the lattice dynamics （LD） calculations. The empirical Tersoff＇s potential is used in both EMD and LD simulations. The thermal conductivities of d-Ge calculated by both methods are in accordance with the experimental values. The predictions of the Slack＇s equation are consistent with the EMD results above 250 K for both Ge34 and d-Ge. In a temperature range of 200-1000 K, the κL value of d-Ge is about several times larger than that of Ge34.

Theoretical and experimental study of the thermal conductivity of nanoporous media

The nanoparticle thermal conductivity and nanoscale thermal contact resistance were investigated by molecular dynamics(MD) simulations to further understand nanoscale porous media thermal conductivity.Macroscale porous media thermal conductivity models were then revised for nanoporous media.The effective thermal conductivities of two packed beds with nanoscale nickel particles and a packed bed with microscale nickel particles were then measured using the Hot Disk.The measured results show that the nano/microscale porous media thermal conductivities were much less than the thermal conductivities of the solid particles.Comparison of the measured and calculated results shows that the revised combined parallel-series model and the revised Hsu-Cheng model can accurately predict the effective thermal conductivities of micro-and nanoparticle packed beds.

Effects of vacancy structural defects on the thermal conductivity of silicon thin films

Vacancy structural defect effects on the lattice thermal conductivity of silicon thin films have been investigated with non-equilibrium molecular dynamics simulation. The lattice thermal conductivities decrease with increasing vacancy concentration at all temperatures from 300 to 700 K. Vacancy defects decrease the sample thermal conductivity, and the temperature dependence of thermal conductivity becomes less significant as the temperature increases. The molecular dynamics result is in good agreement with the theoretical analysis values obtained based on the Boltzmann equation. In addition, theoretical analysis indicates that the reduction in the lattice thermal conductivity with vacancy defects can be explained by the enhanced point-defect scattering due to lattice strain.

An atomic level study on the out-of-plane thermal conductivity of polycrystalline argon nanofilm

At present,there have been few direct molecular dynamics simulations on the thermal conductivity of polycrystalline nanofilms.In this paper,we generate polycrystalline argon nanofilms with random grain shape using the three-dimensional Voronoi tessellation method.We calculate the out-of-plane thermal conductivity of a polycrystalline argon nanofilm at different temperatures and film thicknesses by the Muller-Plathe method.The results indicate that the polycrystalline thermal conductivity is lower than that of the bulk single crystal and the single-crystal nanofilm of argon.This can be attributed to the phonon mean-free-path limit imposed by the average grain size as well as the grain boundary thermal resistance due to the existence many grain boundaries in polycrystalline materials.Also,the out-of-plane thermal conductivity of the polycrystalline argon nanofilm is insensitive to temperature and film thickness,and is mainly dominated by the grain size,which is quite different from the case of single-crystal nanofilms.

Principles for designing CO_(2) adsorption catalyst: Serving thermal conductivity as the determinant for reactivity

CO_(2)is a representative prototype model in energy and environmental fields.Many factors for CO_(2)capture and activation have been investigated extensively but the research on the influence of thermal conductivity is still absence.We herein have calculated many properties,including dipole moment,electric structure,and adsorption energies,on Pt doped graphene and 2D BC_(3)N_(2)substrates and served the thermal conductivity as the bridge.Our results have demonstrated that the lower (higher) thermal conductivity for 2D BC_(3)N_(2)(graphene) corresponds to larger (lower) dipole moment,which is beneficial for CO_(2)activation (capture) process.Our research have not only revealed the dominant role of heat conductivity for CO_(2)capture and activation,but also paved the way for further catalyst design of various areas.

Controlling Thermal Conductivity of Few-Layer Graphene Nanoribbons by Using the Transversal Pressure

We study the thermal transport of few-layer graphene nanoribbons in the presence of the transversal pressure by using molecular dynamics simulations. It is reported that the pressure can improve the thermal conductivity of few-layer graphene nanoribbons. This improvement can reach 37.5% in the low temperature region. The pressure dependence of thermal conductivity is also investigated for different length, width and thickness of few-layer graphene. Our results provide an alternative option to tuning thermal conductivity of few-layer graphene nanoribbons, b-arthermore, it maybe indicate a so-called pressure-thermM effect in nanomaterials.