Investigating mechanical properties and thermal conductivity of 2D carbon-based materials by computational experiments

Performance and Cost Assessment of Machine Learning Interatomic Potentials

(2020) Yunxing Zuo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Phononics of Graphene and Related Materials

(2020) Alexander A. Balandin   ACS Nano

Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution

(2020) Bohayra Mortazavi et al.   COMPUTER PHYSICS COMMUNICATIONS

Thermal transport in amorphous graphene with varying structural quality

(2020) Aleandro Antidormi et al.   2D Materials

Phonon properties and thermal conductivity from first principles, lattice dynamics, and the Boltzmann transport equation

(2019) Alan J. H. McGaughey et al.   JOURNAL OF APPLIED PHYSICS

Machine-learning guided discovery of a new thermoelectric material

(2019) Yuma Iwasaki et al.   Scientific Reports

Unified theory of thermal transport in crystals and glasses

(2019) Michele Simoncelli et al.   Nature Physics

Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC3 and BC6N semiconductors

(2019) Bohayra Mortazavi et al.   CARBON

Mechanical properties of graphene-like BC3; a molecular dynamics study

(2019) Reza Khademi Zahedi et al.   COMPUTATIONAL MATERIALS SCIENCE

Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach

(2019) Leyla Isaeva et al.   Nature Communications

Machine learning models for the lattice thermal conductivity prediction of inorganic materials

(2019) Lihua Chen et al.   COMPUTATIONAL MATERIALS SCIENCE

Diboron-porphyrin monolayer: A new 2D semiconductor

(2019) Raphael M. Tromer et al.   COMPUTATIONAL MATERIALS SCIENCE

Calculating lattice thermal conductivity: a synopsis

(2018) Giorgia Fugallo et al.   PHYSICA SCRIPTA

Charge-Induced Disorder Controls the Thermal Conductivity of Entropy-Stabilized Oxides

(2018) Jeffrey L. Braun et al.   ADVANCED MATERIALS

Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids

(2017) Christian Carbogno et al.   PHYSICAL REVIEW LETTERS

Mechanical properties of graphene and graphene-based nanocomposites

(2017) Dimitrios G. Papageorgiou et al.   PROGRESS IN MATERIALS SCIENCE

Phonons and thermal transport in graphene and graphene-based materials

(2017) Denis L Nika et al.   REPORTS ON PROGRESS IN PHYSICS

Low temperature, atmospheric pressure for synthesis of a new carbon Ene-yne and application in Li storage

(2017) Zhiyu Jia et al.   Nano Energy

Amorphized graphene: A stiff material with low thermal conductivity

(2016) Bohayra Mortazavi et al.   CARBON

Thermal conductivity and mechanical properties of nitrogenated holey graphene

(2016) Bohayra Mortazavi et al.   CARBON

Machine Learning Force Fields: Construction, Validation, and Outlook

(2016) V. Botu et al.   Journal of Physical Chemistry C

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

(2016) Alexander V. Shapeev   MULTISCALE MODELING & SIMULATION

Thermal conductivity of graphene with defects induced by electron beam irradiation

(2016) Hoda Malekpour et al.   Nanoscale

Multiscale modeling of heat conduction in graphene laminates

(2015) Bohayra Mortazavi et al.   CARBON

Toward Two-Dimensional All-Carbon Heterostructures via Ion Beam Patterning of Single-Layer Graphene

(2015) Jani Kotakoski et al.   NANO LETTERS

Phagraphene: A Low-Energy Graphene Allotrope Composed of 5–6–7 Carbon Rings with Distorted Dirac Cones

(2015) Zhenhai Wang et al.   NANO LETTERS

Microscopic theory and quantum simulation of atomic heat transport

(2015) Aris Marcolongo et al.   Nature Physics

Force and heat current formulas for many-body potentials in molecular dynamics simulations with applications to thermal conductivity calculations

(2015) Zheyong Fan et al.   PHYSICAL REVIEW B

Intrinsic thermal conductivity in monolayer graphene is ultimately upper limited: A direct estimation by atomistic simulations

(2015) Giuliana Barbarino et al.   PHYSICAL REVIEW B

Phonon hydrodynamics in two-dimensional materials

(2015) Andrea Cepellotti et al.   Nature Communications

Nitrogenated holey two-dimensional structures

(2015) Javeed Mahmood et al.   Nature Communications

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

Calculating thermal conductivity in a transient conduction regime: theory and implementation

(2014) Claudio Melis et al.   EUROPEAN PHYSICAL JOURNAL B

Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths

(2014) Giorgia Fugallo et al.   NANO LETTERS

Length-dependent thermal conductivity in suspended single-layer graphene

(2014) Xiangfan Xu et al.   Nature Communications

Thermal conductivity from approach-to-equilibrium molecular dynamics

(2013) E. Lampin et al.   JOURNAL OF APPLIED PHYSICS

Divergence of the thermal conductivity in uniaxially strained graphene

(2013) Luiz Felipe C. Pereira et al.   PHYSICAL REVIEW B

Ab initiovariational approach for evaluating lattice thermal conductivity

(2013) Giorgia Fugallo et al.   PHYSICAL REVIEW B

Anomalous heat conduction and anomalous diffusion in low dimensional nanoscale systems

(2012) S. Liu et al.   EUROPEAN PHYSICAL JOURNAL B

Logarithmic divergent thermal conductivity in two-dimensional nonlinear lattices

(2012) Lei Wang et al.   PHYSICAL REVIEW E

Nitrogen doping and vacancy effects on the mechanical properties of graphene: A molecular dynamics study

(2012) Bohayra Mortazavi et al.   PHYSICS LETTERS A

Chromium Porphyrin Arrays As Spintronic Devices

(2011) Woo Jong Cho et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermal transport across Twin Grain Boundaries in Polycrystalline Graphene from Nonequilibrium Molecular Dynamics Simulations

(2011) Akbar Bagri et al.   NANO LETTERS

Thermal properties of graphene and nanostructured carbon materials

(2011) Alexander A. Balandin   NATURE MATERIALS

Enhanced thermal conductivity and isotope effect in single-layer hexagonal boron nitride

(2011) L. Lindsay et al.   PHYSICAL REVIEW B

Theory, Synthesis, and Oxygen Reduction Catalysis of Fe-Porphyrin-Like Carbon Nanotube

(2011) Duck Hyun Lee et al.   PHYSICAL REVIEW LETTERS

Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials

(2011) J. N. Coleman et al.   SCIENCE

Thermal conductivity of graphene ribbons from equilibrium molecular dynamics: Effect of ribbon width, edge roughness, and hydrogen termination

(2010) William J. Evans et al.   APPLIED PHYSICS LETTERS

Thermal Conduction in Suspended Graphene Layers

(2010) A. A. Balandin et al.   FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES

Thermal Transport in Suspended and Supported Monolayer Graphene Grown by Chemical Vapor Deposition

(2010) Weiwei Cai et al.   NANO LETTERS

Thermal conductivity and phonon transport in empty and water-filled carbon nanotubes

(2010) John A. Thomas et al.   PHYSICAL REVIEW B

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

(2010) L. Lindsay et al.   PHYSICAL REVIEW B

Tuning the Magnetic Interaction between Manganese Porphyrins and Ferromagnetic Co Substrate through Dedicated Control of the Adsorption

(2009) Md. Ehesan Ali et al.   Journal of Physical Chemistry C

Phonon thermal conduction in graphene: Role of Umklapp and edge roughness scattering

(2009) D. L. Nika et al.   PHYSICAL REVIEW B

Young’s modulus of graphene: A molecular dynamics study

(2009) Jin-Wu Jiang et al.   PHYSICAL REVIEW B

Lattice thermal conductivity of single-walled carbon nanotubes: Beyond the relaxation time approximation and phonon-phonon scattering selection rules

(2009) L. Lindsay et al.   PHYSICAL REVIEW B

Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations

(2009) J. E. Turney et al.   PHYSICAL REVIEW B

First-principles analysis of lattice thermal conductivity in monolayer and bilayer graphene

(2009) B. D. Kong et al.   PHYSICAL REVIEW B

Nonlinear Elasticity of Monolayer Graphene

(2009) Emiliano Cadelano et al.   PHYSICAL REVIEW LETTERS

The electronic properties of graphene

(2009) A. H. Castro Neto et al.   REVIEWS OF MODERN PHYSICS

Large-Area Synthesis of High-Quality and Uniform Graphene Films on Copper Foils

(2009) X. Li et al.   SCIENCE

Superior Thermal Conductivity of Single-Layer Graphene

(2008) Alexander A. Balandin et al.   NANO LETTERS

High-yield production of graphene by liquid-phase exfoliation of graphite

(2008) Yenny Hernandez et al.   Nature Nanotechnology

Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene

(2008) C. Lee et al.   SCIENCE