skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Exact diagonal representation of normal mode energy, occupation number, and heat current for phonon-dominated thermal transport

ORCiD logo [1]; ORCiD logo [1]
  1. Department of Nuclear Engineering, North Carolina State University, Raleigh, North Carolina 27695, USA
Publication Date:
Sponsoring Org.:
OSTI Identifier:
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 10; Journal ID: ISSN 0021-9606
American Institute of Physics
Country of Publication:
United States

Citation Formats

Raj, Anant, and Eapen, Jacob. Exact diagonal representation of normal mode energy, occupation number, and heat current for phonon-dominated thermal transport. United States: N. p., 2019. Web. doi:10.1063/1.5099936.
Raj, Anant, & Eapen, Jacob. Exact diagonal representation of normal mode energy, occupation number, and heat current for phonon-dominated thermal transport. United States. doi:10.1063/1.5099936.
Raj, Anant, and Eapen, Jacob. Sat . "Exact diagonal representation of normal mode energy, occupation number, and heat current for phonon-dominated thermal transport". United States. doi:10.1063/1.5099936.
title = {Exact diagonal representation of normal mode energy, occupation number, and heat current for phonon-dominated thermal transport},
author = {Raj, Anant and Eapen, Jacob},
abstractNote = {},
doi = {10.1063/1.5099936},
journal = {Journal of Chemical Physics},
number = 10,
volume = 151,
place = {United States},
year = {2019},
month = {9}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1063/1.5099936

Save / Share:

Works referenced in this record:

Heat conductivity in graphene and related materials: A time-domain modal analysis
journal, November 2015

Dynamics of Phononic Materials and Structures: Historical Origins, Recent Progress, and Future Outlook
journal, May 2014

  • Hussein, Mahmoud I.; Leamy, Michael J.; Ruzzene, Massimo
  • Applied Mechanics Reviews, Vol. 66, Issue 4
  • DOI: 10.1115/1.4026911

Approach to local thermodynamic equilibrium and the evolution to a glassy core following neutron/ion radiation impact
journal, August 2018

First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals
journal, April 2018

  • Tadano, Terumasa; Tsuneyuki, Shinji
  • Journal of the Physical Society of Japan, Vol. 87, Issue 4
  • DOI: 10.7566/jpsj.87.041015

Deducing Phonon Scattering from Normal Mode Excitations
journal, May 2019

Beyond the Maxwell limit: Thermal conduction in nanofluids with percolating fluid structures
journal, December 2007

Molecular Dynamics Simulation on Longitudinal Optical Phonon Mode Decay and Heat Transport in a Silicon Nano-Structure Covered with Oxide Films
journal, January 2011

  • Zushi, Tomofumi; Kamakura, Yoshinari; Taniguchi, Kenji
  • Japanese Journal of Applied Physics, Vol. 50
  • DOI: 10.1143/jjap.50.010102

Predicting phonon dispersion relations and lifetimes from the spectral energy density
journal, February 2010

Heat Transfer between Two Nanoparticles Through Near Field Interaction
journal, March 2005

Colloquium : Heat flow and thermoelectricity in atomic and molecular junctions
journal, March 2011

Predicting Phonon Properties from Equilibrium Molecular Dynamics Simulations
journal, January 2014

Thermal conductivity decomposition in two-dimensional materials: Application to graphene
journal, April 2017

Sound and heat revolutions in phononics
journal, November 2013

Thermal conductivity of disordered harmonic solids
journal, November 1993

Anharmonicity and necessity of phonon eigenvectors in the phonon normal mode analysis
journal, May 2015

  • Feng, Tianli; Qiu, Bo; Ruan, Xiulin
  • Journal of Applied Physics, Vol. 117, Issue 19
  • DOI: 10.1063/1.4921108

Anomalous heat conduction in polyethylene chains: Theory and molecular dynamics simulations
journal, April 2009

Phononics in low-dimensional materials
journal, June 2012

Nonequilibrium phonon mean free paths in anharmonic chains
journal, December 2015

Molecular dynamics study of relaxons in the Fermi-Pasta-Ulam- β model
journal, June 2018

Nanoscale thermal transport. II. 2003–2012
journal, March 2014

  • Cahill, David G.; Braun, Paul V.; Chen, Gang
  • Applied Physics Reviews, Vol. 1, Issue 1
  • DOI: 10.1063/1.4832615

Vibrational mean free paths and thermal conductivity of amorphous silicon from non-equilibrium molecular dynamics simulations
journal, December 2016

  • Sääskilahti, K.; Oksanen, J.; Tulkki, J.
  • AIP Advances, Vol. 6, Issue 12
  • DOI: 10.1063/1.4968617

A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity
journal, April 1997

  • Müller-Plathe, Florian
  • The Journal of Chemical Physics, Vol. 106, Issue 14
  • DOI: 10.1063/1.473271

Energy-Flux Operator for a Lattice
journal, October 1963

Mechanism of Thermal Transport in Dilute Nanocolloids
journal, January 2007

Cross-correlations between phonon modes in anharmonic oscillator chains: Role in heat transport
journal, April 2014

On the importance of collective excitations for thermal transport in graphene
journal, May 2015

  • Gill-Comeau, Maxime; Lewis, Laurent J.
  • Applied Physics Letters, Vol. 106, Issue 19
  • DOI: 10.1063/1.4921127

Nonuniversal heat conduction of one-dimensional lattices
journal, February 2012

Spectral Phonon Transport Properties of Silicon Based on Molecular Dynamics Simulations and Lattice Dynamics
journal, February 2008

  • Henry, Asegun S.; Chen, Gang
  • Journal of Computational and Theoretical Nanoscience, Vol. 5, Issue 2
  • DOI: 10.1166/jctn.2008.2454

Removing artificial Kapitza effects from bulk thermal conductivity calculations in direct molecular dynamics
journal, May 2015

  • Singh, Amit; Tadmor, Ellad B.
  • Journal of Applied Physics, Vol. 117, Issue 18
  • DOI: 10.1063/1.4919824

Comparison of atomic-level simulation methods for computing thermal conductivity
journal, April 2002

  • Schelling, Patrick K.; Phillpot, Simon R.; Keblinski, Pawel
  • Physical Review B, Vol. 65, Issue 14
  • DOI: 10.1103/physrevb.65.144306

Anomalous Heat Diffusion
journal, January 2014

Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations
journal, February 2009

Computation of the thermal conductivity using methods based on classical and quantum molecular dynamics
journal, January 2014

Role of anharmonic phonon scattering in the spectrally decomposed thermal conductance at planar interfaces
journal, October 2014

Colloquium : Phononics: Manipulating heat flow with electronic analogs and beyond
journal, July 2012

Non-negligible Contributions to Thermal Conductivity From Localized Modes in Amorphous Silicon Dioxide
journal, October 2016

Lattice thermal conductivity: A comparison of molecular dynamics and anharmonic lattice dynamics
journal, October 1986

  • Ladd, Anthony J. C.; Moran, Bill; Hoover, William G.
  • Physical Review B, Vol. 34, Issue 8
  • DOI: 10.1103/physrevb.34.5058

Atomistic Modeling of Short Pulse Laser Ablation of Metals: Connections between Melting, Spallation, and Phase Explosion
journal, May 2009

  • Zhigilei, Leonid V.; Lin, Zhibin; Ivanov, Dmitriy S.
  • The Journal of Physical Chemistry C, Vol. 113, Issue 27
  • DOI: 10.1021/jp902294m

A microscopic formulation of the phonon transmission at the nanoscale
journal, July 2013

  • Chalopin, Y.; Volz, S.
  • Applied Physics Letters, Vol. 103, Issue 5
  • DOI: 10.1063/1.4816738