Thermal Transport Research Articles

Empirical interatomic potential development and classical molecular dynamics simulation of monolayer group-III monochalcogenides: insights into thermal transport properties

Abstract This research addresses the lack of comprehensive studies utilizing classical molecular dynamics simulations for monolayer group-III monochalcogenide materials. These materials, including GaS, GaSe, and InSe, have shown promise for diverse applications but lack well-defined empirical interatomic potentials in the literature. This study is concentrated on the development of empirical interatomic potential parameters for these materials using the particle swarm optimization method, filling a gap in the literature regarding classical molecular dynamics simulations. The parameters are optimized based on fundamental physical characteristics such as the lattice constants, bond lengths, phonon dispersions, and the equation of state, obtained from first-principles calculations. The developed potential parameters are then employed to predict lattice thermal conductivity through non-equilibrium classical molecular dynamics simulations, providing insights into the thermal transport properties of these materials.

Deep neural network-based molecular dynamics simulations for AlxGa1-xN alloys and their thermal properties

Efficient heat dissipation is crucial for the performance and lifetime of high electron mobility transistors (HEMTs). The thermal conductivity of materials and interfacial thermal conductance (ITC) play significant roles in their heat dissipation. To predict the thermal properties of AlxGa1-xN and the ITC of GaN/AlxGa1-xN in HEMTs, a dataset with first-principles accuracy was constructed using concurrent learning method and trained to obtain an interatomic potential employing deep neural networks (DNN) method. Using obtained DNN interatomic potential, equilibrium molecular dynamics simulations were employed to calculate the thermal conductivity of AlxGa1-xN, which showed excellent consistent with experimental results. Additionally, the phonon density of states of AlxGa1-xN and the ITC of GaN/AlxGa1-xN were calculated. Our study revealed a decrease in the ITC of GaN/AlxGa1-xN with increasing x, and the insertion of 1nm-thick AlN at the interface significantly reduced the ITC. This work provided a high-fidelity DNN potential for molecular dynamics simulations of AlxGa1-xN, offering valuable guidance for exploring the thermal transport of complex alloy and heterostructure.&#xD.

First-principles studies on the electronic and thermal transport properties of twin graphene and its analogues

The novel two-dimensional (2D) carbon allotropes with various carbon networks have provided an unprecedented platform to explore fascinating device applications beyond graphene. In this work, the electronic and thermal transport properties of the twin graphene and its structural analogues, i.e., γ-graphyne, twin T-graphene, and twin 4–8 graphene, have been systematically revealed through first-principles calculations. Our results confirm the energetic and dynamical stability of the twin graphene family, and the intrinsic semiconducting nature of these 2D carbon sheets superior to graphene. Based on the solution of the phonon Boltzmann transport equation, the evaluated thermal conductivity of the considered 2D carbon sheets indicates that the absence of acetylenic linkages in carbon networks leads to a relatively enhanced heat transfer capacity, i.e., a higher thermal conductivity in the twin graphene family than the γ-graphyne case. More interestingly, a way to effectively tune thermal transport properties in the twin graphene family has been proposed via the utilization of atom-embedded carbon nanocages. Our results indicate that a notable 63.8% reduction in thermal conductivity can be achieved for twin graphene through the embedding of Ti atoms into the nanocages, exhibiting great potential for robust thermal management in low-dimensional carbon networks.

Device Model for a Solid‐State Barocaloric Refrigerator

Solid‐state refrigeration represents a promising alternative to vapor compression cooling systems. Solid‐state devices based on magnetocaloric, electrocaloric, and elastocaloric effects have demonstrated the ability to achieve high‐efficiency, reliable, and environment‐friendly refrigeration. Cooling devices based on the barocaloric (BC) effect—entropy change due to applied hydrostatic pressure, however, has not yet been realized despite the significant promise shown in material‐level studies. As a step toward demonstrating a practical cooling system, this work presents a thermodynamic and heat transfer model for a BC refrigerator The model simulates transient thermal transport within the solid refrigerant and heat exchange with hot and cold thermal reservoirs during reversed Brayton refrigeration cycle operation. The model is used to evaluate the specific cooling power (SCP) and coefficient of performance (COP) of the device comprising nitrile butadiene rubber (NBR) as a representative BC refrigerant. Experimentally validated BC properties of NBR are used to quantify the contribution of different operating parameters including cycle frequency, applied pressure, operating temperatures, and heat transfer coefficient. The results show that a BC refrigerator operating with a temperature span of 2.4 K and 0.1 GPa applied pressure can achieve an SCP of 0.024 W g−1 at 10 mHz cycle frequency and a COP as high as 5.5 at 1 mHz cycle frequency—exceeding that of conventional vapor compression refrigerators. In addition, to identify key refrigerant properties, the effect of bulk modulus, thermal expansion coefficient, heat capacity, and thermal conductivity on device performance are quantified. The results highlight the trade‐off between different material properties to maximize the BC response, while minimizing mechanical work and improving thermal transport. This work demonstrates the promise of solid‐state cooling devices based on soft BC materials and provides a framework to quantify its performance at the device‐level.

Computational analysis of heat transport dynamics in viscous dissipative blood flow within a cylindrical shape artery through influence of autocatalysis and magnetic field orentation

Nanofluids consisting of tetra nanoparticles are crucial in bio medical sciences due to their improved thermal transport characteristics. The advanced tailored properties of tera nanoparticles make them useful in several medical interventions, such as hyperthermia treatment, where the targeted tissue can be heated more efficiently, leading to better treatment outcomes. The current study investigates the heat transfer enhancement in a hemodynamic system using tetra nanoparticles. The physical configuration of the blood flow is assumed with in a permeable cylindrical shape stenosed artery. The model incorporates the Carreau model with inclusion of diverse factors such as, exponential space-based heat source, viscous dissipation, infinite shear rate and permeability of surface. Additionally, impact of chemical reaction (autocatalysis) and magnetohydrodynamic (MHD) consequences is also integrated into the system. The framed partial differential equations (PDEs) generated by physical problem are converted into new dimensionless form of an ordinary differential system (ODEs). Bvp4c MATLAB procedure is fetched for numerical investigation. It is observed that, velocity profile of the fluid is reduced due to intensification in inclined magnetic effect, whereas autocatalysis effect promotes the concentration of nanoparticles in blood flow mixture, which increases the temperature field of fluid. Furthermore, augmentation in the values of Wassenberg number increased the elasticity in blood which enables it to deform and stretch more readily in reaction to alterations in flow conditions and hence reduction is seen in overall blood flow rate. The results revealed the significance of these integrated factors for accurate modelling of blood flow passing through a stenosed artery, which is crucial in medical interventions.

Numerical simulation for thermal transport in the chemically reactive flow of bioconvective Reiner-Rivlin nanofluid with magnetic field

Numerical simulation for thermal transport in the chemically reactive flow of bioconvective Reiner-Rivlin nanofluid with magnetic field

Refined prediction of thermal transport performance in amorphous silica

Thermal transport in amorphous silica (a-SiO2) and silica aerogel is critically important for thermal protection and microelectronics applications. However, notable disparities exist between the predicted and measured thermal conductivity of a-SiO2. Inspired by the dual-phonon theory proposed by Luo et al. [Nat. Commun. 2020, 11, 2554] for crystalline materials, this work introduces a dual-diffuson transport method for amorphous materials. The criterion based on the thermal diffusivity is employed to differentiate between normal diffusons and phonon-like diffusons. Herein, the thermal conductivity of a-SiO2 is investigated by combining a modified Allen-Feldman (AF) theory with the dual-diffuson transport method. The present method is validated well by the measurement using the transient plane source (TPS) method. In addition, the results indicate that normal diffusons primarily govern the thermal transport in a-SiO2, with only a minor contribution from phonon-like diffusons. The temperature dependence of specific heat capacity and mode linewidth contributes to the positive temperature-dependent thermal conductivity. The quantum effect of specific heat capacity is the primary influencing factor in the temperature range of 100–1000 K, while the mode linewidth becomes dominant at higher temperatures. Finally, a theoretical framework for predicting the solid thermal conductivity of silica aerogel is introduced by including the temperature effect on the inherent thermophysical properties of the backbone. This work uncovers the physical mechanisms underlying temperature-dependent thermal transport in a-SiO2 and silica aerogels.

Thermal transport in C6N7 monolayer: a machine learning based molecular dynamics study

The successful synthesis of a novel C6N7carbon nitride monolayer offers expansive prospects for applications in the fields of semiconductors, sensors, and gas separation technologies, in which the thermal transport properties of C6N7are crucial for optimizing the functionality and reliability of these applications. In this work, based on our developed machine learning potential (MLP), molecular dynamics (MD) simulations including homogeneous non-equilibrium, non-equilibrium, and their respective spectral decomposition methods are performed to investigate the effects of phonon transport, temperature, and length on the thermal conductivity of C6N7monolayer. Our results reveal that low-frequency and in-plane phonon modes dominate the thermal conductivity. Notably, thermal conductivity decreases with an increase in temperature due to temperature-induced increase in phonon-phonon scattering of in-plane phonon modes, while it increases with an extension in sample length. Our findings based on MD simulations with MLP contribute new insights into the lattice thermal conductivity of holey carbon nitride compounds, which is helpful for the development of next-generation electronic and photonic devices.

Ultralow Contact Thermal Resistance between Bismuth Selenide Nanoribbons Achieved by Current-Induced Annealing.

Thermal resistance at interfaces/contacts stands as a persistent and increasingly critical issue, which hinders ultimate scaling and the performance of electronic devices. Compared to the extensive research on contact electrical resistance, contact thermal resistance and its mitigation strategies have received relatively less attention. Here, we report on an effective, in situ, and energy-efficient approach for enhancing thermal transport through the contact between semiconducting nanoribbons. By applying microampere-level electrical currents to the contact between Bi2Se3 nanoribbons, we demonstrate that the contact thermal resistance between two nanoribbon segments is reduced dramatically by a factor of 4, rendering the total thermal resistance of two ribbon segments with a contact approximately the same as that of the corresponding single continuous nanoribbon of the same length. Analysis suggests that the ultralow contact thermal resistance is due to enhanced phonon transmission as a result of enhanced adhesion energy at the contact, with marginal contributions from direct electron-phonon coupling, even for ohmic contacts. Our work introduces a broadly applicable electrical treatment approach to various contacts between conducting and semiconducting materials, which has important implications for the design and operation of nanoelectronic devices and energy converters.

Study of ZnO-SAE50 over a radiated permeable exponentially elongating curved device subject to non-uniform thermal source and Newtonian heating

Thermal analysis in nanolubricants is a topic of interest. The nanolubricants are uniform mixture of nanoparticles and oil. These fluids extensively use for thermal applications and friction reduction. Hence, the key objectives of this work to analyze the dynamics of ZnO-SAE50 through a curved surface. The traditional problem modified using novel effects of non-uniform thermal source, variable thermal conductivity, non-linear thermal radiations and Newtonian heating in the presence of convective condition. Further, enhanced properties of ZnO-SAE50 used to achieve the desired results. The physical results for the problem obtained through numerical approach (RK scheme coupled with shooting method). It is examined that the velocity enhances by increasing the curvature of the surface (K=5.0,10.0,15.0,20.0) while stronger Hartmann effects (M=0.1,0.5,0.9,1.3) and concentration of ZnO reduce the motion over the surface. The momentum boundary layer declines for S>0 as compared to S<0. Inclusions of non-uniform source enhanced the thermal transport while prominent increase is observed for Biot number (Bi=0.1,0.2,0.3,0.4). Further, the variable thermal conductivity (ϵ=0.1,0.2,0.3,0.4) and Newtonian heating have minimal variations in the temperature. Thermal radiations and ϕ improve the temperature of ZnO-SAE50. Thus, modified problem in the presence of indicated physical phenomenon has effective outcomes regarding the heat transfer applications in nanolubricants.

Strong Impact of Particle Size Polydispersity on the Thermal Conductivity of Yukawa Crystals

Control of thermal transport in colloidal crystals plays an important role in modern technologies. A deeper understanding of the governing heat transport processes in various systems, such as polydisperse colloidal crystals, is required. This study shows how strongly the particle size polydispersity of a model colloidal crystal influences the thermal conductivity. The thermal conductivity of model colloidal crystals has been calculated using molecular dynamics simulations. The model crystals created by particles interacting through Yukawa (screened-Coulomb) interaction are assumed to have a face-centered cubic structure. The influence of the Debye screening length, contact potential, and particle size polydispersity on the thermal conductivity of Yukawa crystals was investigated. It was found that an increase in particle size polydispersity causes a strong—almost fivefold—decrease in the thermal conductivity of Yukawa crystals. In addition, the obtained results showed that the effect of the particle size polydispersity on reducing the thermal conductivity of Yukawa crystals is stronger than changes in values of the Debye screening length or the contact potential.

A Molecular Dynamics-Based Approach to Study the Effect of Covalently Bonded Modified Graphene on the Heat Transport Properties of Graphene/Natural Rubber Composite Material Interfaces.

Due to its excellent thermal conductivity, graphene can have great potential in the thermal conductivity of rubber composites. However, the interfacial thermal resistance between graphene and rubber severely hinders this application. In this work, molecular dynamics methods were used to study the interfacial thermal transport of carboxylated, aminated, hydroxylated, and oxy-bridged graphene in rubber composites. The results showed that the covalently bonded modified graphene significantly improved the thermal conductivity of the composites, with increases in thermal conductivity of 156.56%, 86.83%, 60.71%, and 44.28% and decreases in interfacial thermal resistance of 41.84%, 34.72%, 31.86%, and 16.74%, respectively. By calculating the phonon densities of states of different functionalized graphenes, it was found that covalently bonded functional groups increased the phonon match between graphene and natural rubber. However, when the degree of functionalization was greater than 11.96%, the phonon match was maintained at a stable value, which was why the covalently bonded modified graphene could significantly reduce the interfacial thermal resistance. Moreover, the graphene modified by covalent bonding was more uniformly distributed inside the natural rubber. The results of this study provide important theoretical guidance for preparing graphene/natural rubber composites with high thermal conductivity.

Inversion of the temperature dependence of thermal conductivity of hcp iron under high pressure

Investigating how the thermal transport properties of iron change under extremely high pressure and temperature conditions, such as those found in the Earth’s core, is a major experimental challenge. Over the past decade, there has been a great deal of discussion and debate surrounding the thermal conductivity of the iron-based Earth’s core and its thermal evolution. One reason for this may be the variability in the experimentally obtained thermal conductivity of iron at high pressures and temperatures. In this study, we present the experimental results of measuring the thermal conductivity of hexagonal-closed-pack (hcp) iron over a wide pressure-temperature range up to 176 GPa and 2900 K using the pulsed light heating thermoreflectance technique in a laser-heated diamond anvil cell. Our findings indicate that the temperature derivative of the thermal conductivity of hcp iron undergoes a change from negative to positive above 74 GPa, potentially making hcp iron highly conductive at conditions similar to those observed in the Earth’s core. This observation represents a notable example of a phenomenon where pressure appears to influence the sign of the temperature derivative of the thermal conductivity of an isostructural metal.

Abnormal Relaxation Behavior of Excited Electrons in the Flat Band of Kagome Compound Nb3Cl8.

Carrier dynamics is crucial in semiconductors, and it determines their conductivity, response time, and overall functionality. In flat bands (FBs), carriers with high effective masses are predicted to host unconventional transport properties. The FBs usually overlap with other trivial energy bands, however, making it difficult to accurately distinguish their carrier dynamics. In this paper, we have investigated the flat-band carrier dynamics of excited electrons in Nb3Cl8, which hosts ideal nonoverlapping FBs near the Fermi level. The optical transition between Hubbard bands is abnormally weakened, exhibiting weak interband absorption and its related slow photoresponse with a time constant of ∼120 s, which are associated with flat-band Mottness-induced large electron effective mass and parity-forbidden transitions. Besides, the localized states created by chlorine vacancies also act as trapping centers for carriers with a time constant of ∼600 s, which are similar to those of the compact localized states of the FB, making the relaxation behavior even more extraordinary. The presence and impacts of atomic defects are confirmed experimentally and theoretically. This work has revealed the abnormal flat-band carrier dynamics of Nb3Cl8, which is essential for understanding the optical, electrical, and thermal transport properties of flat-band materials.

Model development and heat transfer characteristics in renewable energy systems conveying hybrid nanofluids subject to nonlinear thermal radiation

PurposeIn today’s world, the demand for energy to power industrial and domestic activities is increasing. To meet this need and enhance thermal transport, solar energy conservation can be tapped into via solar collector coating for thermal productivity. Hybrid nanofluids (HNFs), which combine nanoparticles with conventional heat transfer fluids, offer promising opportunities for improving the efficiency and sustainability of renewable energy systems. Thus, this paper explores fluid modeling application techniques to analyze and optimize heat transfer enhancement using HNFs. A model comprising solar energy radiation with nanoparticles of copper (Cu) and alumina oxide (Al2O3) suspended in water (H2O) over an extending material device is developed.Design/methodology/approachThe model is formulated using conservation laws to build relevant equations, which are then solved using the Galerkin numerical technique simulated via Maple software. The computational results are displayed in various graphs and tables to showcase the heat transfer mechanism in the system.FindingsThe results reveal the thermal-radiation-boost heat transfer phenomenon in the system. The simulations of the theoretical fluid models can help researchers understand how HNFs facilitate heat transfer in renewable energy systems.Originality/valueThe originality of this study is in exploring the heat transfer properties within renewable energy systems using HNFs under the influence of nonlinear thermal radiation.

Effects of lattice instability on the thermoelectric behavior of kagome metal ScV6Sn6

Kagome metal ScV6Sn6 has been a subject of interest due to the emergence of a first-order structural phase transition with intriguing charge density wave behavior below the transition temperature Tc ∼ 92 K. To explore the thermoelectric properties and provide experimental insights into the nature of the phase transition, we have carried out a combined study by means of the electrical resistivity, Seebeck coefficient, and thermal conductivity measurements on single crystalline ScV6Sn6. Pronounced features near Tc have been characterized by all measured physical quantities. In particular, the Seebeck coefficient exhibits a marked reduction as lowering temperature across Tc, attributed to an imbalance of the contribution from different type of carriers induced by the structural phase transition. From the examination of the electronic and lattice thermal conductivities, we obtained a confirmation that the observed enhancement at Tc is essentially caused by the change of the lattice thermal conductivity, demonstrating the primary importance of lattice distortions for the heat transport of ScV6Sn6. In addition, the lattice thermal conductivity above Tc was found to increase monotonically with temperature. We associated the peculiar phenomenon with lattice fluctuations, highlighting the essence of structural instability in the kagome lattice ScV6Sn6. These results add to the knowledge about the thermal transport properties in kagome materials with a hexagonal HfFe6Ge6-type structure.

Impact of Acoustic and Optical Phonons on the Anisotropic Heat Conduction in Novel C-Based Superlattices.

C-based XC binary materials and their (XC)m/(YC)n (X, Y ≡ Si, Ge and Sn) superlattices (SLs) have recently gained considerable interest as valuable alternatives to Si for designing and/or exploiting nanostructured electronic devices (NEDs) in the growing high-power application needs. In commercial NEDs, heat dissipation and thermal management have been and still are crucial issues. The concept of phonon engineering is important for manipulating thermal transport in low-dimensional heterostructures to study their lattice dynamical features. By adopting a realistic rigid-ion-model, we reported results of phonon dispersions ωjSLk→ of novel short-period XCm/(YC)n001 SLs, for m, n = 2, 3, 4 by varying phonon wavevectors k→SL along the growth k|| ([001]), and in-plane k⟂ ([100], [010]) directions. The SL phonon dispersions displayed flattening of modes, especially at high-symmetry critical points Γ, Z and M. Miniband formation and anti-crossings in ωjSLk→ lead to the reduction in phonon conductivity κz along the growth direction by an order of magnitude relative to the bulk materials. Due to zone-folding effects, the in-plane phonons in SLs exhibited a strong mixture of XC-like and YC-like low-energy ωTA, ωLA modes with the emergence of stop bands at certain k→SL. For thermal transport applications, the results demonstrate modifications in thermal conductivities via changes in group velocities, specific heat, and density of states.

Low lattice thermal conductivity induced by rattling-like vibration in Zintl phase Na2CaCdSb2 compound with high ZT from two-channel model

Zintl phase compounds, characterized by the traits of a phonon-glass and electron-crystal, stand out as promising candidates for thermoelectric applications. This study delves into the thermoelectric properties of Zintl phase Na2CaCdSb2 compound through a synergy of first-principles calculations, machine learning interatomic potential approach based on the two-channel model, and high-throughput screening calculations. With an indirect bandgap of 1.02 eV, Na2CaCdSb2 compoundpossesses an high carrier mobility. The high valence band degeneracy and anisotropic band (light-heavy band) lead to a high power factor for the p-type Na2CaCdSb2 compound. The strong fourth-order anharmonicity of the rattling-like Na atom manifests the low lattice thermal conductivity on the basis of two-channel model. The loosely bonding Na atom displays random rotations and dynamically disordered orientations, leading to the weakly disordered nature of Na2CaCdSb2 compound. The unique crystal structure of Na2CaCdSb2 compound coupled with the abundance of diffusion-like phonons play a pivotal role in the phonon transport. Considering the low lattice thermal conductivity and high power factor with the framework of two-channel model, the n-type and p-type Na2CaCdSb2 compounds exhibit optimal figure-of-merits (ZT) of 1.0 and 2.0 at 600 K, showcasing excellent thermoelectric performance. Meanwhile, an optimal ZT of 2.3 is achieved for p-type Na2CaCdSb2 compound at the same temperature along the x-direction. Our present study not only provides fundamental insights into the thermal and electronic transport properties of Na2CaCdSb2 compound under the two-channel model in combination with the four-phonon scattering and multiple carrier scattering rates, but also rationalizes the high-order phonon interactions and thermal transport properties under two-channel model.

In-situ sub-angstrom characterization of laser-lubricant interaction in a thermo-tribological system

Laser-lubricant interaction has been a critical reliability issue in a thermo-tribological system named heat-assisted magnetic recording, one of the next generation hard disk drive solutions to increasing data storage. The lubricant response under laser irradiation and the subsequent lubricant recovery are crucial to the system’s reliability and longevity, however, they cannot be diagnosed locally and timely so far. Here, we propose a thermal scheme to in-situ characterize the mechanical laser-lubricant interaction. The nanometer-thick lubricant has a thermal barrier effect on the near-field thermal transport in the system, according to which the lubricant thickness can be determined. As demonstrations, this paper reports the first quantitative in-situ measurements of the laser-induced lubricant depletion and the subsequent reflow dynamics. The proposed scheme shows a sub-angstrom resolution (~0.2 Å) and a fast response time within seconds, rendering in-situ real-time lubricant diagnosis feasible in the practical hard disk drive products.

Effect of thermal radiation and inclined magnetic field on thermosolutal mixed convection in a partially active wavy trapezoidal enclosure filled with hybrid nanofluid

This work focuses on the examination of the magneto-thermosolutal convection in a lid-driven wavy trapezoidal enclosure in the presence of thermal radiation. The wavy cavity is filled with radiative Fe3O4-Cu-H2O hybrid nanoliquid. In this work, two cases are considered depending on the location of heat and concentration sources. A portion of the vertical walls are kept hot and in high concentration while the remaining parts are in adiabatic condition. The adiabatic flat upper lid is moving towards the right with equal speed. In addition, the lower wavy border is cold and low concentration. The governing Navier–Stokes equations are modeled to describe thermosolutal phenomena within the wavy enclosure. These equations are solved by reconstructing a recently developed compact scheme. Computed outcomes are presented in terms of streamlines, isotherms, iso-concentrations, average Nusselt and Sherwood numbers to evoke the thermosolutal phenomena for various physical parameters. Also, computing in-house code is validated with the published numerical and experimental and literatures. This investigation surveys the roles of several well-defined parameters such as Richardson number (Ri), Lewis number (Le), Buoyancy ratio number (N), Radiation parameter (Rd), Hartmann number (Ha), inclination of angle (γ), undulation of the wavy surface (d) and solid volume fraction (ϕhnp) of the hybrid nanofluid. An increase in the Lewis number (Le) enhances species diffusion within the system but diminishes thermal transport. This work reveal that a change in ϕhnp from 0% to 4%, heat transfer is upgraded up to 4.28% in Case I and 3.93% in Case II while mass transfer is declined by 2.24% in Case I and 1.60% in Case II. Results indicate that Case I performed better than Case II in the case of energy and solutal transfer. This work has many practical applications such as heat exchangers, electronic device cooling, food processing and porous industrial processes.