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Title: Phonon dispersion and thermal conductivity of nanocrystal superlattices using three-dimensional atomistic models

Abstract

A computational study of thermal conductivity and phonon dispersion of gold nanocrystal superlattices is presented. Phonon dispersion curves, reported here for the first time from combined molecular dynamics and lattice dynamics calculations, show multiple phononic band gaps and consist of many more dispersion branches than simple atomic crystals. Fully atomistic three dimensional molecular dynamics calculations of thermal conductivity using the Green Kubo method are also performed for the first time on these materials. Thermal conductivity is observed to increase for increasing nanocrystal core size and decrease for increasing surface ligand density. Our calculations predict values in the range 0.1–1 W/m K that are consistent with reported experimental results.

Authors:
Publication Date:
OSTI Identifier:
22273593
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 115; Journal Issue: 14; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 77 NANOSCIENCE AND NANOTECHNOLOGY; CRYSTALS; GOLD; KUBO FORMULA; LIGANDS; MOLECULAR DYNAMICS METHOD; NANOSTRUCTURES; PHONONS; SUPERLATTICES; SURFACES; THERMAL CONDUCTIVITY; THREE-DIMENSIONAL CALCULATIONS

Citation Formats

Zanjani, Mehdi B., and Lukes, Jennifer R., E-mail: jrlukes@seas.upenn.edu. Phonon dispersion and thermal conductivity of nanocrystal superlattices using three-dimensional atomistic models. United States: N. p., 2014. Web. doi:10.1063/1.4870943.
Zanjani, Mehdi B., & Lukes, Jennifer R., E-mail: jrlukes@seas.upenn.edu. Phonon dispersion and thermal conductivity of nanocrystal superlattices using three-dimensional atomistic models. United States. https://doi.org/10.1063/1.4870943
Zanjani, Mehdi B., and Lukes, Jennifer R., E-mail: jrlukes@seas.upenn.edu. 2014. "Phonon dispersion and thermal conductivity of nanocrystal superlattices using three-dimensional atomistic models". United States. https://doi.org/10.1063/1.4870943.
@article{osti_22273593,
title = {Phonon dispersion and thermal conductivity of nanocrystal superlattices using three-dimensional atomistic models},
author = {Zanjani, Mehdi B. and Lukes, Jennifer R., E-mail: jrlukes@seas.upenn.edu},
abstractNote = {A computational study of thermal conductivity and phonon dispersion of gold nanocrystal superlattices is presented. Phonon dispersion curves, reported here for the first time from combined molecular dynamics and lattice dynamics calculations, show multiple phononic band gaps and consist of many more dispersion branches than simple atomic crystals. Fully atomistic three dimensional molecular dynamics calculations of thermal conductivity using the Green Kubo method are also performed for the first time on these materials. Thermal conductivity is observed to increase for increasing nanocrystal core size and decrease for increasing surface ligand density. Our calculations predict values in the range 0.1–1 W/m K that are consistent with reported experimental results.},
doi = {10.1063/1.4870943},
url = {https://www.osti.gov/biblio/22273593}, journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 14,
volume = 115,
place = {United States},
year = {Mon Apr 14 00:00:00 EDT 2014},
month = {Mon Apr 14 00:00:00 EDT 2014}
}