arXiv subjects

Ronggui Yang

Publications and source records attributed to Ronggui Yang.

At least 37 records · Page 2Linked to original sources

arXiv2020

Tunable Anisotropic Thermal Transport in Super-Aligned Carbon Nanotube Films

Super-aligned carbon nanotube (CNT) films have intriguing anisotropic thermal transport properties due to the anisotropic nature of individual nanotubes and the important role of nanotube alignment. However, the relationship between the alignment and the anisotropic thermal conductivities was not well understood due to the challenges in both the preparation of high-quality super-aligned CNT film samples and the thermal characterization of such highly anisotropic and porous thin films. Here, super-aligned CNT films with different alignment configurations are designed and their anisotropic thermal conductivities are measured using time-domain thermoreflectance (TDTR) with an elliptical-beam approach. The results suggest that the alignment configuration could tune the cross-plane thermal conductivity k_z from 6.4 to 1.5 W/mK and the in-plane anisotropic ratio from 1.2 to 13.5. This work confirms the important role of CNT alignment in tuning the thermal transport properties of super-aligned CNT films and provides an efficient way to design thermally anisotropic films for thermal management.

physics.app-ph↗

arXiv2019

Thermal Conductivity Modeling using Machine Learning Potentials: Application to Crystalline and Amorphous Silicon

First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for modeling complex crystals and disordered solids due to the prohibitive computational cost to capture the disordered structure, especially when the quasiparticle "phonon" model breaks down. Recently, machine-learning regression algorithms show great promises for building high-accuracy potential fields for atomistic modeling with length and time scales far beyond those achievable by first-principles calculations. In this work, using both crystalline and amorphous silicon as examples, we develop machine learning based potential fields for predicting thermal conductivity. The machine learning based interatomic potential is derived from density functional theory calculations by stochastically sampling the potential energy surface in the configurational space. The thermal conductivities of both amorphous and crystalline silicon are then calculated using equilibrium molecular dynamics, which agree well with experimental measurements. This work documents the procedure for training the machine-learning based potentials for modeling thermal conductivity, and demonstrates that machine-learning based potential can be a promising tool for modeling thermal conductivity of both crystalline and amorphous materials with strong disorder.

cond-mat.mtrl-sci↗

arXiv2018

Temperature Effect on Phonon Dispersion Stability of Zirconium by Machine Learning-driven Atomistic Simulations

It is well known that conventional harmonic lattice dynamics cannot be applied to energetically unstable crystals at 0 K, such as high temperature body centered cubic (BCC) phase of crystalline Zr. Predicting phonon spectra at finite temperature requires the calculation of force constants to the third, fourth and even higher orders, however, it remains challenging to determine to which order the Taylor expansion of the potential energy surface for different materials should be cut off. Molecular dynamics, on the other hand, intrinsically includes arbitrary orders of phonon anharmonicity, however, its accuracy is severely limited by the empirical potential field used. Using machine learning method, we developed an inter-atomic potential for Zirconium crystals for both the hexagonal closed-packed (HCP) phase and the body centered cubic phase. The developed potential field accurately captures energy-volume relationship, elastic constants and phonon dispersions. The instability of BCC structure is found to originate from the double-well shape of the potential energy surface where the local maxima is located in an unstable equilibrium position. The stabilization of the BCC phase at high temperature is due to the dynamical average of the low-symmetry minima of the double well due to atomic vibrations. Molecular dynamics simulations are then performed to stochastically sample the potential energy surface and to calculate the phonon dispersion at elevated temperature. The phonon renormalization in BCC-Zr is successfully captured by the molecular dynamics simulation at 1188 K.

cond-mat.mtrl-sci↗

arXiv2018

Three-Dimensional Anisotropic Thermal Conductivity Tensor of Single Crystalline \b{eta}-Ga2O3

\b{eta}-Ga2O3 has attracted considerable interest in recent years for high power electronics, where thermal properties of \b{eta}-Ga2O3 play a critical role. The thermal conductivity of \b{eta}-Ga2O3 is expected to be three-dimensionally (3D) anisotropic due to the monoclinic lattice structure. In this work, the 3D anisotropic thermal conductivity tensor of a (010)-oriented \b{eta}-Ga2O3 single crystal was measured by using a novel time-domain thermoreflectance (TDTR) method with a highly elliptical pump beam. Our measured results suggest that at room temperature, the highest in-plane thermal conductivity is along a direction between [001] and [102], with a value of 13.3+/-1.8 W/mK, and the lowest in-plane thermal conductivity is close to the [100] direction, with a value of 9.5+/-1.8 W/mK. The through-plane thermal conductivity, which is along the [010] direction, has the highest value of 22+/-2.5 W/mK among all the directions. Temperature-dependent thermal conductivity of \b{eta}-Ga2O3 was also measured and compared with a modified Callaway model calculation to understand the temperature dependence and the role of impurity scattering.

cond-mat.mtrl-sci↗

arXiv2018

Tutorial: Time-domain thermoreflectance (TDTR) for thermal property characterization of bulk and thin film materials

Measuring thermal properties of materials is not only of fundamental importance in understanding the transport processes of energy carriers (electrons and phonons) but also of practical interest in developing novel materials with desired thermal conductivity for applications in energy, electronics, and photonic systems. Over the past two decades, ultrafast laser-based time-domain thermoreflectance (TDTR) has emerged and evolved as a reliable, powerful, and versatile technique to measure the thermal properties of a wide range of bulk and thin film materials and their interfaces. This tutorial discusses the basics as well as the recent advances of the TDTR technique and its applications in the thermal characterization of a variety of materials. The tutorial begins with the fundamentals of the TDTR technique, serving as a guideline for understanding the basic principles of this technique. A diverse set of TDTR configurations that have been developed to meet different measurement conditions are then presented, followed by several variations of the TDTR technique that function similarly as the standard TDTR but with their own unique features. This tutorial closes with a summary that discusses the current limitations and proposes some directions for future development.

cond-mat.mtrl-sci↗

arXiv2018

Phononic thermal properties of two-dimensional materials

Following the emergence of many novel two-dimensional (2-D) materials beyond graphene, interest has grown in exploring implications for fundamental physics and practical applications, ranging from electronics, photonics, phononics, to thermal management and energy storage. In this Colloquium, we first summarize and compare the phonon properties, such as phonon dispersion and relaxation time, of pristine 2-D materials with single layer graphene to understand the role of crystal structure and dimension on thermal conductivity. We then compare the phonon properties, contrasting idealized 2-D crystals, realistic 2-D crystals, and 3-D crystals, and synthesizing this to develop a physical picture of how the sample size of 2-D materials affects their thermal conductivity. The effects of geometry, such as number of layers, and nanoribbon width, together with the presence of defects, mechanical strain, and substrate interactions, on the thermal properties of 2-D materials are discussed. Intercalation affects both the group velocities and phonon relaxation times of layered crystals and thus tunes the thermal conductivity along both the through-plane and basal-plane directions. We conclude with a discussion of the challenges in theoretical and experimental studies of thermal transport in 2-D materials. The rich and special phonon physics in 2-D materials make them promising candidates for exploring novel phenomena such as topological phonon effects and applications such as phononic quantum devices.

cond-mat.mtrl-sci↗

arXiv2018

Thermal conductivity of polymers and polymer nanocomposites

Polymers are widely used in industry and in our daily life because of their diverse functionality, light weight, low cost and excellent chemical stability. However, on some applications such as heat exchangers and electronic packaging, the low thermal conductivity of polymers is one of the major technological barriers. Enhancing the thermal conductivity of polymers is important for these applications and has become a very active research topic over the past two decades. In this review article, we aim to: 1). systematically summarize the molecular level understanding on the thermal transport mechanisms in polymers in terms of polymer morphology, chain structure and inter-chain coupling; 2). highlight the rationales in the recent efforts in enhancing the thermal conductivity of nanostructured polymers and polymer nanocomposites. Finally, we outline the main advances, challenges and outlooks for highly thermal-conductive polymer and polymer nanocomposites.

cond-mat.mtrl-sci↗

arXiv2018

Anisotropic thermal transport in bulk hexagonal boron nitride

Hexagonal boron nitride (h-BN) has received great interest in recent years as a wide bandgap analog of graphene-derived systems. However, the thermal transport properties of h-BN, which can be critical for device reliability and functionality, are little studied both experimentally and theoretically. The primary challenge in the experimental measurements of the anisotropic thermal conductivity of h-BN is that typically sample size of h-BN single crystals is too small for conventional measurement techniques, as state-of-the-art technologies synthesize h-BN single crystals with lateral sizes only up to 2.5 mm and thickness up to 200 μm. Recently developed time-domain thermoreflectance (TDTR) techniques are suitable to measure the anisotropic thermal conductivity of such small samples, as it only requires a small area of 50x50 μm2 for the measurements. Accurate atomistic modeling of thermal transport in bulk h-BN is also challenging due to the highly anisotropic layered structure. Here we conduct an integrated experimental and theoretical study on the anisotropic thermal conductivity of bulk h-BN single crystals over the temperature range of 100 K to 500 K, using TDTR measurements with multiple modulation frequencies and a full-scale numerical calculation of the phonon Boltzmann transport equation starting from the first principles. Our experimental and numerical results compare favorably for both the in-plane and through-plane thermal conductivities. We observe unusual temperature-dependence and phonon-isotope scattering in the through-plane thermal conductivity of h-BN and elucidate their origins. This work not only provides an important benchmark of the anisotropic thermal conductivity of h-BN but also develops fundamental insights into the nature of phonon transport in this highly anisotropic layered material.

cond-mat.mes-hall↗

arXiv2018

A new elliptical-beam method based on time-domain thermoreflectance (TDTR) to measure the in-plane anisotropic thermal conductivity and its comparison with the beam-offset method

Materials lacking in-plane symmetry are ubiquitous in a wide range of applications such as electronics, thermoelectrics, and high-temperature superconductors, in all of which the thermal properties of the materials play a critical part. However, very few experimental techniques can be used to measure in-plane anisotropic thermal conductivity. A beam-offset method based on time-domain thermoreflectance (TDTR) was previously proposed to measure in-plane anisotropic thermal conductivity. However, a detailed analysis of the beam-offset method is still lacking. Our analysis shows that uncertainties can be large if the laser spot size or the modulation frequency is not properly chosen. Here we propose an alternative approach based on TDTR to measure in-plane anisotropic thermal conductivity using a highly elliptical pump (heating) beam. The highly elliptical pump beam induces a quasi-one-dimensional temperature profile on the sample surface that has a fast decay along the short axis of the pump beam. The detected TDTR signal is exclusively sensitive to the in-plane thermal conductivity along the short axis of the elliptical beam. By conducting TDTR measurements as a function of delay time with the rotation of the elliptical pump beam to different orientations, the in-plane thermal conductivity tensor of the sample can be determined. In this work, we first conduct detailed signal sensitivity analyses for both techniques and provide guidelines in determining the optimal experimental conditions. We then compare the two techniques under their optimal experimental conditions by measuring the in-plane thermal conductivity tensor of a ZnO [11-20] sample. The accuracy and limitations of both methods are discussed.

physics.app-ph↗

arXiv2018

Anisotropic Thermal Transport in Phase-Transition Layered 2D Alloys WSe2(1-x)Te2x

Transition metal dichalcogenide (TMD) alloys have attracted great interests in recent years due to their tunable electronic properties, especially the semiconductor-metal phase transition, along with their potential applications in solid-state memories and thermoelectrics. However, the thermal conductivity of layered two-dimensional (2D) TMD alloys remains largely unexplored despite that it plays a critical role in the reliability and functionality of TMD-enabled devices. In this work, we study the temperature-dependent anisotropic thermal conductivity of the phase-transition 2D TMD alloys WSe2(1-x)Te2x in both the in-plane direction (parallel to the basal planes) and the cross-plane direction (along the c-axis) using time-domain thermoreflectance measurements. In the WSe2(1-x)Te2x alloys, the cross-plane thermal conductivity is observed to be dependent on the heating frequency (modulation frequency of the pump laser) due to the non-equilibrium transport between different phonon modes. Using a two-channel heat conduction model, we extracted the anisotropic thermal conductivity at the equilibrium limit. A clear discontinuity in both the cross-plane and the in-plane thermal conductivity is observed as x increases from 0.4 to 0.6 due to the phase transition from the 2H to Td phase in the layered 2D alloys. The temperature dependence of thermal conductivity for the TMD alloys was found to become weaker compared with the pristine 2H WSe2 and Td WTe2 due to the atomic disorder. This work serves as an important starting point for exploring phonon transport in layered 2D alloys.

cond-mat.mtrl-sci↗

arXiv2017

Anisotropic Thermal Conductivity of 4H and 6H Silicon Carbide Measured Using Time-Domain Thermoreflectance

Silicon carbide (SiC) is a wide bandgap (WBG) semiconductor with promising applications in high-power and high-frequency electronics. Among its many useful properties, the high thermal conductivity is crucial. In this letter, the anisotropic thermal conductivity of three SiC samples: n-type 4H-SiC (N-doped 1x10^19 cm-3), unintentionally doped (UID) semi-insulating (SI) 4H-SiC, and SI 6H-SiC (V-doped 1x10^17 cm-3), is measured using femtosecond laser based time-domain thermoreflectance (TDTR) over a temperature range from 250 K to 450 K. We simultaneously measure the thermal conductivity parallel to (k_r) and across the hexagonal plane (k_z) for SiC by choosing the appropriate laser spot radius and the modulation frequency for the TDTR measurements. For both k_r and k_z, the following decreasing order of thermal conductivity value is observed: SI 4H-SiC > n-type 4H-SiC > SI 6H-SiC. This work serves as an important benchmark for understanding thermal transport in WBG semiconductors.

cond-mat.mtrl-sci↗

arXiv2017

Time-domain thermoreflectance (TDTR) measurements of anisotropic thermal conductivity using a variable spot size approach

It is challenging to characterize thermal conductivity of materials with strong anisotropy. In this work, we extend the time-domain thermoreflectance (TDTR) method with a variable spot size approach to simultaneously measure the in-plane (Kr) and the through-plane (Kz) thermal conductivity of materials with strong anisotropy. We first determine Kz from the measurement using a larger spot size, when the heat flow is mainly one-dimensional along the through-plane direction, and the measured signals are sensitive to only Kz. We then extract the in-plane thermal conductivity Kr from a second measurement using the same modulation frequency but with a smaller spot size, when the heat flow becomes three-dimensional, and the signal is sensitive to both Kr and Kz. By choosing the same modulation frequency for the two sets of measurements, we can avoid potential artifacts introduced by the frequency-dependent Kz, which we have found to be non-negligible, especially for some two-dimensional layered materials like MoS2. After careful evaluation of the sensitivity of a series of hypothetical samples, we provided a guideline on choosing the most appropriate laser spot size and modulation frequency that yield the smallest uncertainty, and established a criterion for the range of thermal conductivities that can be measured reliably using our proposed variable spot size TDTR approach. We have demonstrated this variable spot size TDTR approach on samples with a wide range of in-plane thermal conductivity, including fused silica, rutile titania (TiO2 [001]), zinc oxide (ZnO [0001]), molybdenum disulfide (MoS2), hexagonal boron nitride (h-BN), and highly ordered pyrolytic graphite (HOPG).

cond-mat.mtrl-sci↗

arXiv2016

Temperature dependence of anisotropic thermal conductivity tensor of bulk black phosphorus

To date, the intrinsic thermal conductivity tensor of bulk black phosphorus (BP), an important 2D material, is still unknown, since recent studies focus on BP flakes not on bulk BP. Here we report the anisotropic thermal conductivity tensor of bulk BP, for temperature range 80 - 300 K. Our measurements are similar to prior measurements on submicron BP flakes along zigzag and armchair axes, but are >25% higher in the through-plane axis, suggesting that phonon mean-free-paths are substantially longer in the through-plane direction. We find that despite the anisotropy in thermal conductivity, phonons are predominantly scattered by the same Umklapp processes in all directions. We also find that the phonon relaxation time is rather isotropic in the basal planes, but is highly anisotropic in the through-plane direction. Our work advances fundamental knowledge of anisotropic scattering of phonons in BP and is an important benchmark for future studies on thermal properties of BP nanostructures.

cond-mat.mtrl-sci↗

arXiv2016

Measurement Techniques for Thermal Conductivity and Interfacial Thermal Conductance of Bulk and Thin Film Materials

Thermal conductivity and interfacial thermal conductance play crucial roles in the design of engineering systems where temperature and thermal stress are of concerns. To date, a variety of measurement techniques are available for both bulk and thin film solid-state materials with a broad temperature range. For thermal characterization of bulk material, the steady-state absolute method, laser flash diffusivity method, and transient plane source method are most used. For thin film measurement, the 3ω method and transient thermoreflectance technique including both frequency-domain and time-domain analysis are employed widely. This work reviews several most commonly used measurement techniques. In general, it is a very challenging task to determine thermal conductivity and interface contact resistance with less than 5% error. Selecting a specific measurement technique to characterize thermal properties need to be based on: 1) knowledge on the sample whose thermophysical properties is to be determined, including the sample geometry and size, and preparation method; 2) understanding of fundamentals and procedures of the testing technique and equipment, for example, some techniques are limited to samples with specific geometrics and some are limited to specific range of thermophysical properties; 3) understanding of the potential error sources which might affect the final results, for example, the convection and radiation heat losses.

cond-mat.mtrl-sci↗

arXiv2016

Phonon transport in single-layer Mo1-xWxS2 alloy embedded with WS2 nanodomains

Two-dimensional (2-D) transition metal dichalcogenides (TMDs) have shown numerous interesting physical and chemical properties, making them promising materials for electronic, optoelectronic, and energy applications. Tuning thermal conductivity of two-dimensional (2-D) materials could expand their applicability in many of these fields. In this paper, we propose a strategy of using alloying and nanodomains to suppress the thermal conductivity of 2-D materials. To predict the thermal conductivity of 2-D alloy embedded with nanodomains, we employ the Green's function approach to assess the phonon scattering strength due to alloying and nanodomain embedding. Our first-principles-driven phonon Boltzmann transport equation calculations show that the thermal conductivity of single-layer MoS2 can be reduced to less than one-tenth of its intrinsic thermal conductivity after alloying with W and introducing nanodomains due to the strong scattering for both high- and low-frequency phonons. The strategies to further reduce the thermal conductivity are also discussed.

cond-mat.mtrl-sci↗

arXiv2016

Super-stretchable borophene and its stability under straining

Recent success in synthesizing two-dimensional borophene on silver substrate attracts strong interest in exploring its possible extraordinary physical properties. By using the density functional theory calculations, we show that borophene is highly stretchable along the transverse direction. The strain-to-failure in the transverse direction is nearly twice as that along the longitudinal direction. The straining induced flattening and subsequent stretch of the flat borophene are accounted for the large strain-to-failure for tension in the transverse direction. The mechanical properties in the other two directions exhibit strong anisotropy. Phonon dispersions of the strained borophene monolayers suggest that negative frequencies are presented, which indicates the instability of free-standing borophene even under high tensile stress.

cond-mat.mtrl-sci↗

arXiv2016

Interfacial thermal conductance across metal-insulator/semiconductor interfaces due to surface states

We point out that the effective channel for the interfacial thermal conductance, the inverse of Kapitza resistance, of metal-insulator/semiconductor interfaces is governed by the electron-phonon interaction mediated by the surface states allowed in a thin region near the interface. Our detailed calculations demonstrate that the interfacial thermal conductance across Pb/Pt/Al/Au-diamond interfaces are only slightly different among these metals, and reproduce well the experimental results of the interfacial thermal conductance across metal-diamond interfaces observed by Stoner et al. [Phys. Rev. Lett. 68, 1563 (1992)] and most recently by Hohensee et al. [Nature Commun. 6, 6578 (2015)].

cond-mat.mes-hall↗

arXiv2016

Lattice Thermal Conductivity of Organic-Inorganic Hybrid Perovskite CH3NH3PbI3

Great success has been achieved in improving the photovoltaic energy conversion efficiency of the organic-inorganic perovskite-based solar cells, but with very limited knowledge on the thermal transport in hybrid perovskites, which would affect the device lifetime and stability. Based on the potential developed from the density functional theory calculations, we studied the lattice thermal conductivity of the hybrid halide perovskite CH3NH3PbI3 using equilibrium molecular dynamics simulations. Temperature-dependent thermal conductivity is reported from 160 K to 400 K, which covers the tetragonal phase (160-330 K) and the pseudocubic phase (>330K). A very low thermal conductivity (0.50 W/mK) is found in the tetragonal phase at room temperature, whereas a much higher thermal conductivity is found in the pseudocubic phase (1.80 W/mK at 330 K). The low group velocity of acoustic phonons and the strong anharmonicity are found responsible for the relatively low thermal conductivity of the tetragonal CH3NH3PbI3.

cond-mat.mtrl-sci↗