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First-principles Green-Kubo method for thermal conductivity calculations

Journal Article · · Physical Review. B
 [1];  [1]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
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We present a first-principles approach to calculate the phonon thermal conductivity based on the Green-Kubo formalism. In this approach, the density functional theory energy is distributed to each atom, and a two-step method in the molecular dynamics is introduced to avoid the atomic position R wrapping problem in a periodic system when the heat current is calculated. We show that this first-principles Green-Kubo approach is particularly suitable for disordered systems like amorphous and liquid, where the thermal conductivities are small due to strong phonon scattering but difficult to be calculated using anharmonic interaction energy. We have applied our method to liquid Ar, liquid Si, and amorphous Si. In this work, the calculated thermal conductivities agree well with previous theoretical and experimental results. We have also compared our method to previous works combining first-principles simulations with the Green-Kubo formalism.
Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1565608
Alternate ID(s):
OSTI ID: 1369581
Journal Information:
Physical Review. B, Journal Name: Physical Review. B Journal Issue: 2 Vol. 96; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (5)

Accurate thermal conductivities from optimally short molecular dynamics simulations journal November 2017
Tutorial: Determination of thermal boundary resistance by molecular dynamics simulations journal May 2018
Perspective on ab initio phonon thermal transport journal August 2019
Influence of thermostatting on nonequilibrium molecular dynamics simulations of heat conduction in solids journal December 2019
Thermal conductivity of dissociating water—an ab initio study journal February 2019

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Materials Science
Physics