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Title: First-principles simulations of heat transport

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Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
Grant/Contract Number:  
DOE/BES 5J-30161-0010A
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Name: Physical Review Materials Journal Volume: 1 Journal Issue: 6; Journal ID: ISSN 2475-9953
American Physical Society
Country of Publication:
United States

Citation Formats

Puligheddu, Marcello, Gygi, Francois, and Galli, Giulia. First-principles simulations of heat transport. United States: N. p., 2017. Web.
Puligheddu, Marcello, Gygi, Francois, & Galli, Giulia. First-principles simulations of heat transport. United States.
Puligheddu, Marcello, Gygi, Francois, and Galli, Giulia. Fri . "First-principles simulations of heat transport". United States.
title = {First-principles simulations of heat transport},
author = {Puligheddu, Marcello and Gygi, Francois and Galli, Giulia},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.1.060802},
journal = {Physical Review Materials},
number = 6,
volume = 1,
place = {United States},
year = {2017},
month = {11}

Journal Article:
Free Publicly Available Full Text

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Cited by: 1 work
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Works referenced in this record:

Measuring Phonon Mean Free Path Distributions by Probing Quasiballistic Phonon Transport in Grating Nanostructures
journal, November 2015

  • Zeng, Lingping; Collins, Kimberlee C.; Hu, Yongjie
  • Scientific Reports, Vol. 5, Issue 1
  • DOI: 10.1038/srep17131

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study
journal, January 2011

Intrinsic lattice thermal conductivity of semiconductors from first principles
journal, December 2007

  • Broido, D. A.; Malorny, M.; Birner, G.
  • Applied Physics Letters, Vol. 91, Issue 23
  • DOI: 10.1063/1.2822891

Lattice thermal conductivity of semiconducting bulk materials: atomistic simulations
journal, January 2012

  • He, Yuping; Savić, Ivana; Donadio, Davide
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 47
  • DOI: 10.1039/c2cp42394d

Thermal Conductivity Spectroscopy Technique to Measure Phonon Mean Free Paths
journal, August 2011

Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids
journal, April 2017

Thermal conductivity measurement from 30 to 750 K: the 3ω method
journal, February 1990

  • Cahill, David G.
  • Review of Scientific Instruments, Vol. 61, Issue 2
  • DOI: 10.1063/1.1141498

Role of low-energy phonons with mean-free-paths >0.8 μm in heat conduction in silicon
journal, June 2016

  • Jiang, Puqing; Lindsay, Lucas; Koh, Yee Kan
  • Journal of Applied Physics, Vol. 119, Issue 24
  • DOI: 10.1063/1.4954674

Architecture of Qbox: A scalable first-principles molecular dynamics code
journal, January 2008

  • Gygi, F.
  • IBM Journal of Research and Development, Vol. 52, Issue 1.2
  • DOI: 10.1147/rd.521.0137

Intrinsic thermal conductivity in monolayer graphene is ultimately upper limited: A direct estimation by atomistic simulations
journal, January 2015

Microscopic theory and quantum simulation of atomic heat transport
journal, October 2015

  • Marcolongo, Aris; Umari, Paolo; Baroni, Stefano
  • Nature Physics, Vol. 12, Issue 1
  • DOI: 10.1038/nphys3509

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

Thermal Transport in Crystals as a Kinetic Theory of Relaxons
journal, October 2016

New Directions for Low-Dimensional Thermoelectric Materials
journal, April 2007

  • Dresselhaus, M. S.; Chen, G.; Tang, M. Y.
  • Advanced Materials, Vol. 19, Issue 8, p. 1043-1053
  • DOI: 10.1002/adma.200600527

Calculating thermal conductivity in a transient conduction regime: theory and implementation
journal, April 2014

  • Melis, Claudio; Dettori, Riccardo; Vandermeulen, Simon
  • The European Physical Journal B, Vol. 87, Issue 4
  • DOI: 10.1140/epjb/e2014-50119-0

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

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

Thermal diffusivity measurement of rock-forming minerals from 300° to 1100°K
journal, January 1968

  • Kanamori, Hiroo; Fujii, Naoyuki; Mizutani, Hitoshi
  • Journal of Geophysical Research, Vol. 73, Issue 2
  • DOI: 10.1029/JB073i002p00595

Heat Management in Thermoelectric Power Generators
journal, April 2016

Molecular dynamics simulation overcoming the finite size effects of thermal conductivity of bulk silicon and silicon nanowires
journal, March 2016

  • Hou, Chaofeng; Xu, Ji; Ge, Wei
  • Modelling and Simulation in Materials Science and Engineering, Vol. 24, Issue 4
  • DOI: 10.1088/0965-0393/24/4/045005

Lattice Thermal Conductivity of Si 1 x Ge x Nanocomposites
journal, February 2014

Thermal diffusivity of periclase at high temperatures and high pressures
journal, April 1997

An Integrated Device View on Photo-Electrochemical Solar-Hydrogen Generation
journal, July 2015

Thermal transport in porous Si nanowires from approach-to-equilibrium molecular dynamics calculations
journal, July 2016

  • Cartoixà, Xavier; Dettori, Riccardo; Melis, Claudio
  • Applied Physics Letters, Vol. 109, Issue 1
  • DOI: 10.1063/1.4955038

A review on nanostructures of high-temperature thermoelectric materials for waste heat recovery
journal, October 2016

Thermal Conductivity of Periclase (MgO) from First Principles
journal, May 2010

Effect of hydrogenation on graphene thermal transport
journal, December 2014

Length dependence of thermal conductivity by approach-to-equilibrium molecular dynamics
journal, August 2016

Ab initio variational approach for evaluating lattice thermal conductivity
journal, July 2013

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

Thermal transport properties of MgO and Nd2Zr2O7 pyrochlore by molecular dynamics simulation
journal, October 2008

Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations
journal, October 2014

An iterative approach to the phonon Boltzmann equation in the theory of thermal conductivity
journal, July 1995

Model for Lattice Thermal Conductivity at Low Temperatures
journal, February 1959

Thermal transport in nanocrystalline graphene investigated by approach-to-equilibrium molecular dynamics simulations
journal, January 2016

Variational approach to extracting the phonon mean free path distribution from the spectral Boltzmann transport equation
journal, April 2016

Thermal conductivity from approach-to-equilibrium molecular dynamics
journal, July 2013

  • Lampin, E.; Palla, P. L.; Francioso, P. -A.
  • Journal of Applied Physics, Vol. 114, Issue 3
  • DOI: 10.1063/1.4815945