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

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

Understanding the thermal conductivity of Diamond/Copper Composite by first-principles calculations

(2019) Liang Chen et al.   CARBON

Chemically induced transformation of chemical vapour deposition grown bilayer graphene into fluorinated single-layer diamond

(2019) Pavel V. Bakharev et al.   Nature Nanotechnology

On the diversity in the thermal transport properties of graphene: A first-principles-benchmark study testing different exchange-correlation functionals

(2018) Guangzhao Qin et al.   COMPUTATIONAL MATERIALS SCIENCE

First-principle phonon thermal transport in graphene: Effects of exchange-correlation and type of pseudopotential

(2018) Armin Taheri et al.   JOURNAL OF APPLIED PHYSICS

Lone-Pair Electrons Do Not Necessarily Lead to Low Lattice Thermal Conductivity: An Exception of Two-Dimensional Penta-CN2

(2018) Huimin Wang et al.   Journal of Physical Chemistry Letters

First-principles study of intrinsic phononic thermal transport in monolayer C 3 N

(2018) Yan Gao et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Bond saturation significantly enhances thermal energy transport in two-dimensional pentagonal materials

(2018) Zeyu Liu et al.   Nano Energy

High thermal conductivity in cubic boron arsenide crystals

(2018) Sheng Li et al.   SCIENCE

Width dependent intrinsic thermal conductivity of suspended monolayer graphene

(2017) Haidong Wang et al.   INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER

Orbitally driven low thermal conductivity of monolayer gallium nitride (GaN) with planar honeycomb structure: a comparative study

(2017) Zhenzhen Qin et al.   Nanoscale

Phonons and thermal transport in graphene and graphene-based materials

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

Thermal conductivities of phosphorene allotropes from first-principles calculations: a comparative study

(2017) J. Zhang et al.   Scientific Reports

First-Principles Prediction of Ultralow Lattice Thermal Conductivity of Dumbbell Silicene: A Comparison with Low-Buckled Silicene

(2016) Bo Peng et al.   ACS Applied Materials & Interfaces

Thermal conductivity of bulk and monolayer MoS2

(2016) Appala Naidu Gandi et al.   EPL

Layer thickness-dependent phonon properties and thermal conductivity of MoS2

(2016) Xiaokun Gu et al.   JOURNAL OF APPLIED PHYSICS

Beyond Perturbation: Role of Vacancy-Induced Localized Phonon States in Thermal Transport of Monolayer MoS2

(2016) Bo Peng et al.   Journal of Physical Chemistry C

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

Hydrogenation of Penta-Graphene Leads to Unexpected Large Improvement in Thermal Conductivity

(2016) Xufei Wu et al.   NANO LETTERS

Phonon transport in the ground state of two-dimensional silicon and germanium

(2016) Yang Han et al.   RSC Advances

Effect of exchange–correlation on first-principles-driven lattice thermal conductivity predictions of crystalline silicon

(2015) Ankit Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

First-principles prediction of phononic thermal conductivity of silicene: A comparison with graphene

(2015) Xiaokun Gu et al.   JOURNAL OF APPLIED PHYSICS

High thermoelectric performance in two-dimensional graphyne sheets predicted by first-principles calculations

(2015) Xiaojian Tan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

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

(2014) Giorgia Fugallo et al.   NANO LETTERS

Phonon thermal transport in strained and unstrained graphene from first principles

(2014) L. Lindsay et al.   PHYSICAL REVIEW B

Graphene-enhanced hybrid phase change materials for thermal management of Li-ion batteries

(2013) Pradyumna Goli et al.   JOURNAL OF POWER SOURCES

First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond?

(2013) L. Lindsay et al.   PHYSICAL REVIEW LETTERS

Graphene–Multilayer Graphene Nanocomposites as Highly Efficient Thermal Interface Materials

(2012) Khan M. F. Shahil et al.   NANO LETTERS

Thermal conductivity of isotopically modified graphene

(2012) Shanshan Chen et al.   NATURE MATERIALS

Thermal properties of graphene and multilayer graphene: Applications in thermal interface materials

(2012) Khan M.F. Shahil et al.   SOLID STATE COMMUNICATIONS

Flexural phonons and thermal transport in multilayer graphene and graphite

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

Raman Measurements of Thermal Transport in Suspended Monolayer Graphene of Variable Sizes in Vacuum and Gaseous Environments

(2010) Shanshan Chen et al.   ACS Nano

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

(2010) Weiwei Cai et al.   NANO LETTERS

Dimensional crossover of thermal transport in few-layer graphene

(2010) Suchismita Ghosh et al.   NATURE MATERIALS

Superior Thermal Conductivity of Single-Layer Graphene

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