Ensemble averaging vs. time averaging in molecular dynamics simulations of thermal conductivity

Gordiz, Kiarash; Singh, David J.; Henry, Asegun

doi:10.1063/1.4906957

Title: Ensemble averaging vs. time averaging in molecular dynamics simulations of thermal conductivity

Journal Article · Wed Jan 28 00:00:00 EST 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4906957· OSTI ID:1210652

Gordiz, Kiarash; Singh, David J.; Henry, Asegun

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

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

DOE Contract Number:: SC0001299; FG02-09ER46577

OSTI ID:: 1210652

Journal Information:: Journal of Applied Physics, Vol. 117; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute

Country of Publication:: United States

Language:: English

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Generalized-ensemble algorithms for molecular simulations of biopolymers Mitsutake, Ayori; Sugita, Yuji; Okamoto, Yuko Biopolymers, Vol. 60, Issue 2 https://doi.org/10.1002/1097-0282(2001)60:2<96::AID-BIP1007>3.0.CO;2-F	journal	January 2001
Molecular-dynamics simulation of thermal conductivity of silicon crystals Volz, Sebastian G.; Chen, Gang Physical Review B, Vol. 61, Issue 4 https://doi.org/10.1103/PhysRevB.61.2651	journal	January 2000
Thermal interface conductance in Si/Ge superlattices by equilibrium molecular dynamics Chalopin, Y.; Esfarjani, K.; Henry, A. Physical Review B, Vol. 85, Issue 19 https://doi.org/10.1103/PhysRevB.85.195302	journal	May 2012
Thermal Conductivity of MgO Periclase from Equilibrium First Principles Molecular Dynamics de Koker, Nico Physical Review Letters, Vol. 103, Issue 12 https://doi.org/10.1103/PhysRevLett.103.125902	journal	September 2009
Ab Initio Molecular Dynamics Simulations for Collision between $C_{60}^{-}$ and Alkali-Metal Ions: A Possibility of Li@ $C_{60}$ Ohno, Kaoru; Maruyama, Yutaka; Esfarjani, Keivan Physical Review Letters, Vol. 76, Issue 19 https://doi.org/10.1103/PhysRevLett.76.3590	journal	May 1996
Anomalous heat conduction in polyethylene chains: Theory and molecular dynamics simulations Henry, Asegun; Chen, Gang Physical Review B, Vol. 79, Issue 14 https://doi.org/10.1103/PhysRevB.79.144305	journal	April 2009
High Thermal Conductivity of Single Polyethylene Chains Using Molecular Dynamics Simulations Henry, Asegun; Chen, Gang Physical Review Letters, Vol. 101, Issue 23 https://doi.org/10.1103/PhysRevLett.101.235502	journal	December 2008
Energy-Flux Operator for a Lattice Hardy, Robert J. Physical Review, Vol. 132, Issue 1 https://doi.org/10.1103/PhysRev.132.168	journal	October 1963
Thermal Conductivity of Solid Argon by Classical Molecular Dynamics Kaburaki, Hideo; Li, Ju; Yip, Sidney MRS Proceedings, Vol. 538 https://doi.org/10.1557/PROC-538-503	journal	January 1998
Modeling solid-state chemistry: Interatomic potentials for multicomponent systems Tersoff, J. Physical Review B, Vol. 39, Issue 8 https://doi.org/10.1103/PhysRevB.39.5566	journal	March 1989
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First-principles Green-Kubo method for thermal conductivity calculations Kang, Jun; Wang, Lin-Wang Physical Review B, Vol. 96, Issue 2 https://doi.org/10.1103/physrevb.96.020302	journal	July 2017
Phonon Transport at Crystalline Si/Ge Interfaces: The Role of Interfacial Modes of Vibration Gordiz, Kiarash; Henry, Asegun Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep23139	journal	March 2016
Interface conductance modal analysis of lattice matched InGaAs/InP Gordiz, Kiarash; Henry, Asegun Applied Physics Letters, Vol. 108, Issue 18 https://doi.org/10.1063/1.4948520	journal	May 2016
Phonon transport at interfaces between different phases of silicon and germanium Gordiz, Kiarash; Henry, Asegun Journal of Applied Physics, Vol. 121, Issue 2 https://doi.org/10.1063/1.4973573	journal	January 2017
A formalism for calculating the modal contributions to thermal interface conductance Gordiz, Kiarash; Henry, Asegun New Journal of Physics, Vol. 17, Issue 10 https://doi.org/10.1088/1367-2630/17/10/103002	journal	September 2015
Interface conductance modal analysis of a crystalline Si-amorphous SiO ₂ interface Gordiz, Kiarash; Muraleedharan, Murali Gopal; Henry, Asegun Journal of Applied Physics, Vol. 125, Issue 13 https://doi.org/10.1063/1.5085328	journal	April 2019
Using Green-Kubo modal analysis (GKMA) and interface conductance modal analysis (ICMA) to study phonon transport with molecular dynamics Seyf, Hamid Reza; Gordiz, Kiarash; DeAngelis, Freddy Journal of Applied Physics, Vol. 125, Issue 8 https://doi.org/10.1063/1.5081722	journal	February 2019
Phonon transport at interfaces: Determining the correct modes of vibration Gordiz, Kiarash; Henry, Asegun Journal of Applied Physics, Vol. 119, Issue 1 https://doi.org/10.1063/1.4939207	journal	January 2016

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