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

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

(2015) Giuliana Barbarino et al.   PHYSICAL REVIEW B

Characterizing phonon thermal conduction in polycrystalline graphene

(2014) Yanlei Wang et al.   JOURNAL OF MATERIALS RESEARCH

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

(2014) Giorgia Fugallo et al.   NANO LETTERS

Multiscale modeling of thermal conductivity of polycrystalline graphene sheets

(2014) Bohayra Mortazavi et al.   Nanoscale

Phonon thermal transport in strained and unstrained graphene from first principles

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

Comparison of Green–Kubo and NEMD heat flux formulations for thermal conductivity prediction using the Tersoff potential

(2013) Masoud H. Khadem et al.   COMPUTATIONAL MATERIALS SCIENCE

Accelerated molecular dynamics force evaluation on graphics processing units for thermal conductivity calculations

(2013) Zheyong Fan et al.   COMPUTER PHYSICS COMMUNICATIONS

Thermal conductivity of one-, two- and three-dimensional sp2carbon

(2013) Luiz Felipe C Pereira et al.   NEW JOURNAL OF PHYSICS

Divergence of the thermal conductivity in uniaxially strained graphene

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

Comparison of molecular dynamics methods and interatomic potentials for calculating the thermal conductivity of silicon

(2012) P. C. Howell   JOURNAL OF CHEMICAL PHYSICS

On calculation of thermal conductivity from Einstein relation in equilibrium molecular dynamics

(2012) A. Kinaci et al.   JOURNAL OF CHEMICAL PHYSICS

Lattice thermal conductivity of semiconducting bulk materials: atomistic simulations

(2012) Yuping He et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Control of Thermal and Electronic Transport in Defect-Engineered Graphene Nanoribbons

(2011) Justin Haskins et al.   ACS Nano

Cross-plane thermal conductivity of superlattices with rough interfaces using equilibrium and non-equilibrium molecular dynamics

(2011) Konstantinos Termentzidis et al.   INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER

Thermal transport in graphene and effects of vacancy defects

(2011) Hengji Zhang et al.   PHYSICAL REVIEW B

Evaluation of heat current formulations for equilibrium molecular dynamics calculations of thermal conductivity

(2010) Alejandro Guajardo-Cuéllar et al.   JOURNAL OF CHEMICAL PHYSICS

Size effects in molecular dynamics thermal conductivity predictions

(2010) D. P. Sellan 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

General formulation of pressure and stress tensor for arbitrary many-body interaction potentials under periodic boundary conditions

(2009) Aidan P. Thompson et al.   JOURNAL OF CHEMICAL PHYSICS

Thermal conductivity of single-walled carbon nanotubes

(2009) Alexander V. Savin 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

Erratum: Thermal Conductivity of Isolated and Interacting Carbon Nanotubes: Comparing Results from Molecular Dynamics and the Boltzmann Transport Equation [Phys. Rev. Lett.99, 255502 (2007)]

(2009) Davide Donadio et al.   PHYSICAL REVIEW LETTERS

Complex superlattice unit cell designs for reduced thermal conductivity

(2008) E. S. Landry et al.   PHYSICAL REVIEW B