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

Title: First-principles simulations of heat transport

Abstract

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.

Authors:
; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1489275
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 6; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Puligheddu, Marcello, Gygi, Francois, and Galli, Giulia. First-principles simulations of heat transport. United States: N. p., 2017. Web. doi:10.1103/PhysRevMaterials.1.060802.
Puligheddu, Marcello, Gygi, Francois, & Galli, Giulia. First-principles simulations of heat transport. United States. doi:10.1103/PhysRevMaterials.1.060802.
Puligheddu, Marcello, Gygi, Francois, and Galli, Giulia. Wed . "First-principles simulations of heat transport". United States. doi:10.1103/PhysRevMaterials.1.060802.
@article{osti_1489275,
title = {First-principles simulations of heat transport},
author = {Puligheddu, Marcello and Gygi, Francois and Galli, Giulia},
abstractNote = {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.},
doi = {10.1103/PhysRevMaterials.1.060802},
journal = {Physical Review Materials},
issn = {2475-9953},
number = 6,
volume = 1,
place = {United States},
year = {2017},
month = {11}
}