Suppressed thermal transport in mathematically inspired 2D heterosystems

Article Thermodynamics

Transition from incoherent to coherent phonon thermal transport across graphene/h-BN van der Waals superlattices

Xin Wu et al.

Summary: The study reveals the wave-particle crossover of phonon transport in the Graphene/h-BN vdW superlattice, and shows that increasing the interface density leads to a transition from the incoherent to coherent regime of phonon transport.

INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER (2022)

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Article Thermodynamics

Thermal conductivity of Thue-Morse and double-period quasiperiodic graphene-hBN superlattices

Isaac M. Felix et al.

Summary: Semiconductor superlattices play a significant role in modern electronic devices, and the phonon heat transport is an important mechanism in this class of materials. This study reveals that coherent heat transport is suppressed for higher generations of quasiperiodic superlattices, leading to a decrease in thermal conductivity.

INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER (2022)

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Article Chemistry, Physical

How coherence is governing diffuson heat transfer in amorphous solids

Zhongwei Zhang et al.

Summary: By using a heat conduction theory incorporating coherence, this study reveals that the strong phase correlation between local and non-propagating modes triggers thermal transport in amorphous materials. It further provides insights into the temperature and length dependences of thermal conductivity and uncovers the wave nature of thermal vibrations.

NPJ COMPUTATIONAL MATERIALS (2022)

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Article Chemistry, Physical

Quantifying the diverse wave effects in thermal transport of nanoporous graphene

Han Wei et al.

Summary: Controlling the thermal conductivity of nanoporous graphene through the wave-like characteristics of phonons has been of great interest. This study compares the wave effect with particle transport in both periodic and aperiodic nanoporous graphene using non-equilibrium molecular dynamics simulation and mode-resolved phonon Boltzmann transport equation. The results show that in periodic nanoporous graphene, the wave effect enhances thermal conductivity, while in aperiodic nanoporous graphene, the coexistence of diverse wave effects can either enhance or reduce thermal transport, depending on the competition between these effects.

CARBON (2022)

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Article Materials Science, Multidisciplinary

Phonon thermal transport in graphene/h-BN superlattice monolayers

Wenhao Sha et al.

Summary: This study explores the phonon thermal transport properties in graphene/h-BN superlattice monolayers using different methods and finds a transition from coherent to incoherent transport with increasing periodic length, as well as the existence of a minimum thermal conductivity.

DIAMOND AND RELATED MATERIALS (2022)

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Article Chemistry, Physical

GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations

Zheyong Fan et al.

Summary: We present the latest advancements in machine-learned potentials based on the neuroevolution potential framework and their implementation in the open-source package GPUMD. The accuracy of the models is improved by enhancing the radial and angular descriptors, and their efficient implementation in graphics processing units is described. Comparisons with state-of-the-art MLPs demonstrate the superior accuracy and computational efficiency of the NEP approach. Additionally, an active-learning scheme based on the latent space of a pre-trained NEP model is proposed, and three Python packages are introduced for integrating GPUMD into Python workflows.

JOURNAL OF CHEMICAL PHYSICS (2022)

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Article Thermodynamics

Directly visualizing the crossover from incoherent to coherent phonons in two-dimensional periodic MoS2/MoSe2 arrayed heterostructure

Meng An et al.

Summary: In this study, the controllability and visualization of coherent phonon transport in a periodic MoS2/MoSe2 arrayed heterostructure with minimal lattice mismatching was investigated using non-equilibrium molecular dynamics simulation. It was found that coherent phonon transport can be destroyed and rebuilt by adjusting the density of MoSe2 nanodot arrays, leading to phonon localization and visualization of localized phonon modes. By reducing the period length, the correlation of phonons can be rebuilt, as verified by enhanced group velocities in phonon dispersion curves, indicating a crossover from incoherent to coherent phonon transport. Finally, the size and temperature dependence of thermal conductivity were discussed, providing insights for fine heat control and management in real applications.

INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER (2021)

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Article Polymer Science

On the Role of Half-Catalan Numbers and Pathwidth in Hyperbranched Polymers Synthesized by ABm Step Polymerization

Pratyush Dayal et al.

Summary: Researchers have utilized combinatorics and graph theory to calculate the exact numbers of isomeric structures of polymer chains and measure the branching of polymer chains via pathwidth. This provides valuable insights for designing and controlling the architecture of HPs synthesized through various chemistries.

MACROMOLECULES (2021)

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Article Nanoscience & Nanotechnology

Thermal conductivity minimum of graded superlattices due to phonon localization

Yangyu Guo et al.

Summary: Anderson localization of thermal phonons has been demonstrated in graded superlattices with short-range order and long-range disorder, showing a minimum thermal conductivity with system length due to the exponential decay of transmission to a non-zero constant. Clear evidence of localization is provided through combined analysis of participation ratio, transmission, and real-space phonon number density distribution based on quantum transport simulation, which would advance heat conduction engineering by leveraging the wave nature of phonons.

APL MATERIALS (2021)

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Review Physics, Applied

Non-Fourier phonon heat conduction at the microscale and nanoscale

Gang Chen

Summary: Phonon heat conduction at the microscale and nanoscale exhibits complex phenomena beyond the traditional predictions of Fourier's law, attracting wide attention. The development in studying phonon heat conduction phenomena reveals that besides classical size effects, other novel phenomena have emerged, often occurring at microscale and nanoscale, or only at elevated temperatures.

NATURE REVIEWS PHYSICS (2021)

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Article Nanoscience & Nanotechnology

Quenching Thermal Transport in Aperiodic Superlattices: A Molecular Dynamics and Machine Learning Study

Pranay Chakraborty et al.

ACS APPLIED MATERIALS & INTERFACES (2020)

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Article Chemistry, Physical

Suppression of coherent thermal transport in quasiperiodic graphene-hBN superlattice ribbons

Isaac M. Felix et al.

CARBON (2020)

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Article Chemistry, Physical

Machine learning maximized Anderson localization of phonons in aperiodic superlattices

Prabudhya Roy Chowdhury et al.

NANO ENERGY (2020)

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Review Physics, Multidisciplinary

Size-dependent phononic thermal transport in low-dimensional nanomaterials

Zhongwei Zhang et al.

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2020)

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Graphene-Based Mixed-Dimensional van der Waals Heterostructures for Advanced Optoelectronics

Zheng Zhang et al.

ADVANCED MATERIALS (2019)

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Homogeneous nonequilibrium molecular dynamics method for heat transport and spectral decomposition with many-body potentials

Zheyong Fan et al.

PHYSICAL REVIEW B (2019)

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Article Chemistry, Physical

Randomness-Induced Phonon Localization in Graphene Heat Conduction

Shiqian Hu et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

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Band structure engineering of 2D materials using patterned dielectric superlattices

Carlos Forsythe et al.

NATURE NANOTECHNOLOGY (2018)

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Heat conduction tuning by wave nature of phonons

Jeremie Maire et al.

SCIENCE ADVANCES (2017)

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Article Computer Science, Interdisciplinary Applications

Efficient molecular dynamics simulations with many-body potentials on graphics processing units

Zheyong Fan et al.

COMPUTER PHYSICS COMMUNICATIONS (2017)

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Thermal conductivity decomposition in two-dimensional materials: Application to graphene

Zheyong Fan et al.

PHYSICAL REVIEW B (2017)

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The effects of flake graphite nanoparticles, phase change material, and film cooling on the solar still performance

S. W. Sharshir et al.

APPLIED ENERGY (2017)

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Understanding of the Extremely Low Thermal Conductivity in High-Performance Polycrystalline SnSe through Potassium Doping

Yue-Xing Chen et al.

ADVANCED FUNCTIONAL MATERIALS (2016)

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Anderson Localization of Thermal Phonons Leads to a Thermal Conductivity Maximum

Jonathan Mendoza et al.

NANO LETTERS (2016)

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Recent development in 2D materials beyond graphene

Ankur Gupta et al.

PROGRESS IN MATERIALS SCIENCE (2015)

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Francesco Bonaccorso et al.

SCIENCE (2015)

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Graphene Transparent Conductive Electrodes for Highly Efficient Silicon Nanostructures-Based Hybrid Heterojunction Solar Cells

Yiming Wu et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2013)

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A bottom-up route to enhance thermoelectric figures of merit in graphene nanoribbons

Haldun Sevincli et al.

SCIENTIFIC REPORTS (2013)

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Alper Kinaci et al.

PHYSICAL REVIEW B (2012)

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Coherent Phonon Heat Conduction in Superlattices

Maria N. Luckyanova et al.

SCIENCE (2012)

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Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene

L. Lindsay et al.

PHYSICAL REVIEW B (2010)

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A REVIEW OF THE AVAILABLE CONSTRUCTION METHODS FOR GOLOMB RULERS

Konstantinos Drakakis

ADVANCES IN MATHEMATICS OF COMMUNICATIONS (2009)

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A homogeneous nonequilibrium molecular dynamics method for calculating thermal conductivity with a three-body potential

Kranthi K. Mandadapu et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

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Graphene: Status and Prospects

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Phonon wave-packet dynamics at semiconductor interfaces by molecular-dynamics simulation

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APPLIED PHYSICS LETTERS (2002)

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PHYSICAL REVIEW LETTERS (2000)

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Suppressed thermal transport in mathematically inspired 2D heterosystems

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