First-principles simulations of heat transport

Puligheddu, Marcello; Gygi, Francois; Galli, Giulia

doi:10.1103/PhysRevMaterials.1.060802

First-principles simulations of heat transport

Journal Article · Wed Nov 01 00:00:00 EDT 2017 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.1.060802· OSTI ID:1489275

Puligheddu, Marcello; Gygi, Francois; Galli, Giulia

Advances in understanding heat transport in solids were recently reported by both experiment and theory. However an efficient and predictive quantum simulation framework to investigate thermal properties of solids, with the same complexity as classical simulations, has not yet been developed. Here we present a method to compute the thermal conductivity of solids by performing ab initio molecular dynamics at close to equilibrium conditions, which only requires calculations of first-principles trajectories and atomic forces, thus avoiding direct computation of heat currents and energy densities. In addition the method requires much shorter sequential simulation times than ordinary molecular dynamics techniques, making it applicable within density functional theory. We discuss results for a representative oxide, MgO, at different temperatures and for ordered and nanostructured morphologies, showing the performance of the method in different conditions.

Research Organization:: Argonne National Laboratory (ANL)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

DOE Contract Number:: AC02-06CH11357

OSTI ID:: 1489275

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 6 Vol. 1; ISSN PRMHAR; ISSN 2475-9953

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

References (39)

Length dependence of thermal conductivity by approach-to-equilibrium molecular dynamics Zaoui, Hayat; Palla, Pier Luca; Cleri, Fabrizio Physical Review B, Vol. 94, Issue 5 https://doi.org/10.1103/PhysRevB.94.054304	journal	August 2016
Influence of environmental temperature and device temperature difference on output parameters of c-Si solar cells Lu, Xiaodong; Zhao, Yang; Wang, Zelai Solar Energy, Vol. 136 https://doi.org/10.1016/j.solener.2016.07.013	journal	October 2016
An iterative approach to the phonon Boltzmann equation in the theory of thermal conductivity Omini, M.; Sparavigna, A. Physica B: Condensed Matter, Vol. 212, Issue 2 https://doi.org/10.1016/0921-4526(95)00016-3	journal	July 1995
Model for Lattice Thermal Conductivity at Low Temperatures Callaway, Joseph Physical Review, Vol. 113, Issue 4 https://doi.org/10.1103/PhysRev.113.1046	journal	February 1959
Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study Garg, Jivtesh; Bonini, Nicola; Kozinsky, Boris Physical Review Letters, Vol. 106, Issue 4 https://doi.org/10.1103/PhysRevLett.106.045901	journal	January 2011
Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids Carbogno, Christian; Ramprasad, Rampi; Scheffler, Matthias Physical Review Letters, Vol. 118, Issue 17 https://doi.org/10.1103/PhysRevLett.118.175901	journal	April 2017
Thermal Transport in Crystals as a Kinetic Theory of Relaxons Cepellotti, Andrea; Marzari, Nicola Physical Review X, Vol. 6, Issue 4 https://doi.org/10.1103/PhysRevX.6.041013	journal	October 2016
Thermal diffusivity of periclase at high temperatures and high pressures Katsura, Tomoo Physics of the Earth and Planetary Interiors, Vol. 101, Issue 1-2 https://doi.org/10.1016/S0031-9201(96)03223-2	journal	April 1997
Nanoscale thermal transport. II. 2003–2012 Cahill, David G.; Braun, Paul V.; Chen, Gang Applied Physics Reviews, Vol. 1, Issue 1 https://doi.org/10.1063/1.4832615	journal	March 2014
Thermal conductivity measurement from 30 to 750 K: the 3ω method Cahill, David G. Review of Scientific Instruments, Vol. 61, Issue 2 https://doi.org/10.1063/1.1141498	journal	February 1990
A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity Müller-Plathe, Florian The Journal of Chemical Physics, Vol. 106, Issue 14 https://doi.org/10.1063/1.473271	journal	April 1997
Ab initio variational approach for evaluating lattice thermal conductivity Fugallo, Giorgia; Lazzeri, Michele; Paulatto, Lorenzo Physical Review B, Vol. 88, Issue 4 https://doi.org/10.1103/PhysRevB.88.045430	journal	July 2013
Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations Zhou, Fei; Nielson, Weston; Xia, Yi Physical Review Letters, Vol. 113, Issue 18 https://doi.org/10.1103/PhysRevLett.113.185501	journal	October 2014
New Directions for Low-Dimensional Thermoelectric Materials Dresselhaus, M. S.; Chen, G.; Tang, M. Y. Advanced Materials, Vol. 19, Issue 8, p. 1043-1053 https://doi.org/10.1002/adma.200600527	journal	April 2007
Thermal Conductivity Spectroscopy Technique to Measure Phonon Mean Free Paths Minnich, A. J.; Johnson, J. A.; Schmidt, A. J. Physical Review Letters, Vol. 107, Issue 9 https://doi.org/10.1103/PhysRevLett.107.095901	journal	August 2011
Calculating thermal conductivity in a transient conduction regime: theory and implementation Melis, Claudio; Dettori, Riccardo; Vandermeulen, Simon The European Physical Journal B, Vol. 87, Issue 4 https://doi.org/10.1140/epjb/e2014-50119-0	journal	April 2014
Thermal transport in nanocrystalline graphene investigated by approach-to-equilibrium molecular dynamics simulations Hahn, Konstanze R.; Melis, Claudio; Colombo, Luciano Carbon, Vol. 96 https://doi.org/10.1016/j.carbon.2015.09.070	journal	January 2016
An Integrated Device View on Photo-Electrochemical Solar-Hydrogen Generation Modestino, Miguel A.; Haussener, Sophia Annual Review of Chemical and Biomolecular Engineering, Vol. 6, Issue 1 https://doi.org/10.1146/annurev-chembioeng-061114-123357	journal	July 2015
Architecture of Qbox: A scalable first-principles molecular dynamics code Gygi, F. IBM Journal of Research and Development, Vol. 52, Issue 1.2 https://doi.org/10.1147/rd.521.0137	journal	January 2008
Intrinsic lattice thermal conductivity of semiconductors from first principles Broido, D. A.; Malorny, M.; Birner, G. Applied Physics Letters, Vol. 91, Issue 23 https://doi.org/10.1063/1.2822891	journal	December 2007
Thermal conductivity from approach-to-equilibrium molecular dynamics Lampin, E.; Palla, P. L.; Francioso, P. -A. Journal of Applied Physics, Vol. 114, Issue 3 https://doi.org/10.1063/1.4815945	journal	July 2013
Microscopic theory and quantum simulation of atomic heat transport Marcolongo, Aris; Umari, Paolo; Baroni, Stefano Nature Physics, Vol. 12, Issue 1 https://doi.org/10.1038/nphys3509	journal	October 2015
Intrinsic thermal conductivity in monolayer graphene is ultimately upper limited: A direct estimation by atomistic simulations Barbarino, Giuliana; Melis, Claudio; Colombo, Luciano Physical Review B, Vol. 91, Issue 3 https://doi.org/10.1103/PhysRevB.91.035416	journal	January 2015
Thermal transport in porous Si nanowires from approach-to-equilibrium molecular dynamics calculations Cartoixà, Xavier; Dettori, Riccardo; Melis, Claudio Applied Physics Letters, Vol. 109, Issue 1 https://doi.org/10.1063/1.4955038	journal	July 2016
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Comparison of atomic-level simulation methods for computing thermal conductivity Schelling, Patrick K.; Phillpot, Simon R.; Keblinski, Pawel Physical Review B, Vol. 65, Issue 14 https://doi.org/10.1103/PhysRevB.65.144306	journal	April 2002
Effect of hydrogenation on graphene thermal transport Barbarino, Giuliana; Melis, Claudio; Colombo, Luciano Carbon, Vol. 80 https://doi.org/10.1016/j.carbon.2014.08.052	journal	December 2014
Lattice Thermal Conductivity of Si 1 − x Ge x Nanocomposites Melis, Claudio; Colombo, Luciano Physical Review Letters, Vol. 112, Issue 6 https://doi.org/10.1103/PhysRevLett.112.065901	journal	February 2014
Thermal transport properties of MgO and Nd2Zr2O7 pyrochlore by molecular dynamics simulation Shukla, P.; Watanabe, T.; Nino, J. C. Journal of Nuclear Materials, Vol. 380, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2008.06.043	journal	October 2008
Heat Management in Thermoelectric Power Generators Zebarjadi, M. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep20951	journal	April 2016
Role of low-energy phonons with mean-free-paths >0.8 μm in heat conduction in silicon Jiang, Puqing; Lindsay, Lucas; Koh, Yee Kan Journal of Applied Physics, Vol. 119, Issue 24 https://doi.org/10.1063/1.4954674	journal	June 2016
Variational approach to extracting the phonon mean free path distribution from the spectral Boltzmann transport equation Chiloyan, Vazrik; Zeng, Lingping; Huberman, Samuel Physical Review B, Vol. 93, Issue 15 https://doi.org/10.1103/PhysRevB.93.155201	journal	April 2016
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Lattice thermal conductivity of semiconducting bulk materials: atomistic simulations He, Yuping; Savić, Ivana; Donadio, Davide Physical Chemistry Chemical Physics, Vol. 14, Issue 47 https://doi.org/10.1039/c2cp42394d	journal	January 2012
A review on nanostructures of high-temperature thermoelectric materials for waste heat recovery No authors listed Renewable and Sustainable Energy Reviews, Vol. 64 https://doi.org/10.1016/j.rser.2016.06.035	journal	October 2016
Molecular dynamics simulation overcoming the finite size effects of thermal conductivity of bulk silicon and silicon nanowires Hou, Chaofeng; Xu, Ji; Ge, Wei Modelling and Simulation in Materials Science and Engineering, Vol. 24, Issue 4 https://doi.org/10.1088/0965-0393/24/4/045005	journal	March 2016
Measuring Phonon Mean Free Path Distributions by Probing Quasiballistic Phonon Transport in Grating Nanostructures Zeng, Lingping; Collins, Kimberlee C.; Hu, Yongjie Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep17131	journal	November 2015
Thermal Conductivity of Periclase (MgO) from First Principles Stackhouse, Stephen; Stixrude, Lars; Karki, Bijaya B. Physical Review Letters, Vol. 104, Issue 20 https://doi.org/10.1103/PhysRevLett.104.208501	journal	May 2010
Thermal diffusivity measurement of rock-forming minerals from 300° to 1100°K Kanamori, Hiroo; Fujii, Naoyuki; Mizutani, Hitoshi Journal of Geophysical Research, Vol. 73, Issue 2 https://doi.org/10.1029/JB073i002p00595	journal	January 1968

Similar Records

First principles molecular dynamics without self-consistent field optimization

Journal Article · Mon Jan 27 23:00:00 EST 2014 · Journal of Chemical Physics · OSTI ID:22255189

Thermal conductivity of half-Heusler compounds from first-principles calculations

Journal Article · Wed Sep 28 00:00:00 EDT 2011 · Physical Review. B, Condensed Matter and Materials Physics · OSTI ID:1386851

First Principles Molecular Dynamics of Dense Plasmas

Journal Article · Mon Jun 25 00:00:00 EDT 2001 · Physical Review Letters · OSTI ID:40277920

First-principles simulations of heat transport

Citation Formats

References (39)

Similar Records

Related Subjects