arXiv subjects

Yanguang Zhou

Publications and source records attributed to Yanguang Zhou.

26 records · Page 2Linked to original sources

arXiv2020

Thermal Transfer in Amorphous Superionic Systems

Using direct atomic simulations, the vibration scattering time scales are characterized, and then the nature and the quantitative weight of thermal excitations are investigated in an example system Li2S from its amorphous solid state to its partial-solid partial-liquid and, liquid states. For the amorphous solid state at 300 K, the vibration scattering time ranges a few femtoseconds to several picoseconds. As a result, both the progagons and diffusons are the main heat carriers and contribute largely to the total thermal conductivity. The enhancement of scattering among vibrations and between vibrations and free ions flow due to the increase of temperature, will lead to a large reduction of the scattering time scale and the acoustic vibrational thermal conductivity, i.e., 0.8 W/mK at 300 K to 0.56 W/mK in the partial solid partial liquid Li2S at 700 K. In this latter state, the thermal conductivity contributed by convection increases to the half of the total, as a result of the usually neglected cross-correlation between the virial term and the free ions' flow. The vibrational scattering time can be as large as ~ 1.5 picoseconds yet, and the vibrational conductivity is reduced to a still significant 0.42 W/mK highlighting the unexpected role of acoustic transverse and longitudinal vibrations in liquid Li2S at 1100 K. At this same temperature, the convection heat transfer takes overreaching 0.63 W/mK. Our study provides a fundamental understanding of the thermal excitations at play in amorphous materials from solid to liquid.

cond-mat.mtrl-sci↗

arXiv2020

Atomistic Simulation of Phonon and Magnon Thermal Transport across the Ferro-Paramagnetic Transition

A temperature-dependent approach involving Green-Kubo equilibrium atomic and spin dynamics (GKEASD) is reported to assess phonon and magnon thermal transport processes accounting for phonon-magnon interactions. Using body-center cubic (BCC) iron as a case study, GKEASD successfully reproduces its characteristic temperature-dependent spiral and lattice thermal conductivities. The non-electronic thermal conductivity, i.e., the sum of phonon and magnon thermal conductivities, calculated using GKEASD for BCC Fe agrees well with experimental measurements. Spectral energy analysis reveals that high-frequency phonon-magnon scattering rates are one order of magnitude larger than those at low frequencies due to energy scattering conservation rules and high densities of states. Higher temperatures further accentuate this phenomenon. This new framework fills existing gaps in simulating thermal transport across the ferro- to para-magnetic transition. Future application of this methodology to phonon- and magnon-dominant insulators and semiconductors will enhance understanding of emerging thermoelectric, spin caloritronic and superconducting materials.

cond-mat.mes-hall↗

arXiv2019

Strong phonon localization in PbTe with dislocations and large deviation to Matthiessen's rule

Dislocations can greatly enhance the figure of merit of thermoelectric materials by prominently reducing thermal conductivity. However, the evolution of phonon modes with different energies when they propagate through a single dislocation is unknown. Here we perform non-equilibrium molecular dynamics simulation to study phonon transport in PbTe crystal with dislocations by excluding boundary scattering and strain coupling effect. The frequency-dependent heat flux, phonon mode analysis, and frequency-dependent phonon mean free paths (MFPs) are presented. The thermal conductivity of PbTe with dislocation density on the order of 10^15m^-2 is decreased by 62%. We provide solid evidence of strong localization of phonon modes in dislocation sample. Moreover, by comparing the frequency-dependent phonon MFPs between atomistic modeling and traditional theory, it is found that the conventional theories are inadequate to describe the phonon behavior throughout the full phonon spectrum, and large deviation to the well-known semi-classical Matthiessen's rule is observed. These results provide insightful guidance for the development of PbTe based thermoelectrics and shed light on new routes for enhancing the performance of existing thermoelectrics by incorporating dislocations.

physics.app-ph↗

arXiv2017

Decouple Electronic and Phononic Transport in Nanotwinned Structure: A New Strategy for Enhancing the Figure-of-merit of Thermoelectrics

Thermoelectrics (TE) materials manifest themselves in direct conversion of temperature differences to electric power and vice versa. Despite remarkable advances have been achieved in the past decades for various TE systems, the energy conversion efficiencies of TE devices, which is characterized by a dimensionless figure-of-merit (ZT ), remain a generally poor factor that severely limits their competitiveness and range of employment. The bottleneck for substantially boosting ZT coefficient lies in the strong interdependence of the physical parameters involved in electronic and phononic transport. Here, we propose a new strategy of incorporating nanotwinned structures to decouple the electronic and phononic transport. Combining the new concept of nanotwin with the previously widely used nanocrystalline approach, the power factor of the Si nanotwin-nanocrystalline heterostructures is enhanced by 120% compared to bulk crystalline Si, while the lattice thermal conductivity is reduced to a level well below the amorphous limit, yielding a theoretical limit of 0.43 for ZT coefficient at room temperature. This value is almost two orders of magnitude larger than that for bulk Si and twice of the polycrystalline Si. Even for the experimentally existing nanotwin-nanocrystalline heterostructures (e.g. grain size of 5 nm), the ZT coefficient can be as high as 0.2 at room temperature, which is the highest ZT value among all the Si based bulk nanostructures so far. Such substantial improvement stems from two aspects: (1) the improvement of the power factor is caused by the increase of Seebeck coefficient (degeneracy of the band valley) and the enhancement of electrical conductivity (the reduction of the effective band mass); (2) the significant reduction of the lattice thermal conductivity is mainly caused by the extremely strong phonon-grain boundary and phonon-twin boundary scattering.

cond-mat.mtrl-sci↗

arXiv2015

Quantitatively Analyzing Phonon Spectral Contribution of Thermal Conductivity Based on Non-Equilibrium Molecular Dynamics Simulation I: From Space Fourier Transform

Probing detailed spectral dependence of phonon transport properties in bulk materials is critical to improve the function and performance of structures and devices in a diverse spectrum of technologies. Currently, such information can only be provided by the phonon spectral energy density (SED) or equivalently time domain normal mode analysis (TDNMA) methods in the framework of equilibrium molecular dynamics simulation (EMD), but has not been realized in non-equilibrium molecular dynamics simulations (NEMD) so far. In this paper we generate a new scheme directly based on NEMD and lattice dynamics theory, called time domain direct decomposition method (TDDDM), to predict the phonon mode specific thermal conductivity. Two benchmark cases of Lennard-Jones (LJ) Argon and Stillinger-Weber (SW) Si are studied by TDDDM to characterize contributions of individual phonon modes to overall thermal conductivity and the results are compared with that predicted using SED and TDNMA. Excellent agreements are found for both cases, which confirm the validity of our TDDDM approach. The biggest advantage of TDDDM is that it can be used to investigate the size effect of individual phonon modes in NEMD simulations, which cannot be tackled by SED and TDNMA in EMD simulations currently. We found that the phonon modes with mean free path larger than the system size are truncated in NEMD and contribute little to the overall thermal conductivity. The TDDDM provides direct physical origin for the well-known strong size effects in thermal conductivity prediction by NEMD.

cond-mat.mtrl-sci↗

arXiv2015

Quantitatively Analyzing Phonon Spectral Contribution of Thermal Conductivity Based on Non-Equilibrium Molecular Dynamics Simulation II: From Time Fourier Transform

From nano-scale heat transfer point of view, currently one of the most interesting and challenging tasks is to quantitatively analyzing phonon mode specific transport properties in solid materials, which plays vital role in many emerging and diverse technological applications. It has not been so long since such information can be provided by the phonon spectral energy density (SED) or equivalently time domain normal mode analysis (TDNMA) methods in the framework of equilibrium molecular dynamics simulation (EMD). However, until now it has not been realized in non-equilibrium molecular dynamics simulations (NEMD), the other widely used computational method for calculating thermal transport of materials in addition to EMD. In this work, a computational scheme based on time Fourier transform of atomistic heat current, called frequency domain direct decomposed method (FDDDM), is proposed to analyze the contributions of frequency dependent thermal conductivity in NEMD simulations. The FDDDM results of Lennard-Jones (LJ) Argon and Stillinger-Weber (SW) Si are compared with TDNMA method from EMD simulation. Similar trends are found for both cases, which confirm the validity of our FDDDM approach. Benefiting from the inherent nature of NEMD and the theoretical formula that does not require any temperature assumption, the FDDDM can be directly used to investigate the size and temperature effect. Moreover, the unique advantage of FDDDM prior to previous methods (such as SED and TDNMA) is that it can be straightforwardly used to characterize the phonon frequency dependent thermal conductivity of disordered systems, such as amorphous materials. The FDDDM approach can also be a good candidate to be used to understand the phonon behaviors and thus provides useful guidance for designing efficient structures for advanced thermal management.

cond-mat.mes-hall↗

arXiv2014

Mechanics of nanoscale wrinkling of graphene on a non-developable spherical surface

The configuration of graphene (GE) sheet conforming to the spherical surface substrate is studied through theoretical model and molecular simulations. Two basic configurations are observed: fully conformation and wrinkling. The final configuration of the adsorbed GE results from the competition between two energy terms: the adhesion energy between GE and substrate, the strain energy stored in the GE due to the deformations. Here, we derive theoretical solutions by accounting for two energy terms, and predict the final morphology of GE on the spherical surface (a special kind of nano-developable curved surface) substrate with using the phase diagram. A critical cone angle of the absorbed GE for an arbitrary spherical surface substrate is obtained. Fully conformation of GE is observed when the cone angle of absorbed GE is below the critical value, otherwise wrinkles appear. Molecular simulations are implemented to verify the theoretical model with results agree well with theoretical predictions. Results from our present work can offer a guide for designing new functional graphene electronical devices (such as nanoswithes) and fabricating high quality nanostructured coating (Fig. 13).

cond-mat.mes-hall↗

arXiv2014

The typical manners of dynamic crack propagation along the metal/ceramics interfaces: A molecular dynamics study

This letter addresses the issue of interfacial crack propagation mechanisms on various interfaces with using molecular dynamics. Four different interfacial crack propagation manners are recognized by MD simulations: 1, the crack propagates along the interface strictly; 2, the nucleation of a twinning at the crack tip leads to the crack tip blunting; 3, the daughter crack appears ahead of the main crack and then coalesces to the mother crack; 4, the crack tip blunts with stacking fault nucleation at the crack tip. Furthermore, the adhesive strength coefficient λis used to identify the type of the interface. Interface with λ> 0.9 means an ordered interface, and interfacial crack propagates in mode I or mode II. While λ< 0.9 represents a disordered interface, and mode III and mode IV of the interfacial cracks are preferred. This work illustrates the effect of adhesive strength of interface on the mechanism of crack propagation along the interface of metal/ceramics nano-composites.

cond-mat.mtrl-sci↗