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  4. Thermomechanical properties of honeycomb lattices from internal-coordinates potentials: the case of graphene and hexagonal boron nitride
 
research article

Thermomechanical properties of honeycomb lattices from internal-coordinates potentials: the case of graphene and hexagonal boron nitride

Libbi, Francesco  
•
Bonini, Nicola
•
Marzari, Nicola  
January 1, 2021
2D Materials

Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical properties. A first-principles evaluation of these can be very demanding, and can be affected by numerical noise that breaks translational or rotational invariance. In order to overcome these challenges, we study the Gartstein internal-coordinate potential and tune its 13 parameters on the first-principles interatomic force constants for graphene. We show that the resulting potential not only reproduces very well the phonon dispersions of graphene, but also those of carbon nanotubes of any diameter and chirality. The addition of a cubic term allows also to reproduce the dominant anharmonic terms, leading to a very good estimate of the lattice thermal conductivity. Finally, this potential form works very well also for boron nitride, provided it is fitted on the short-range (analytical) part of the interatomic force constants, and augmented thereafter with the long-range dielectric contribution. This consideration underscores how potentials based on short-ranged descriptors should be fit, in polar materials, to the short-range part of the first-principles interactions, and complemented by long-range analytical dielectric models parametrized on the same first-principles calculations.

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Type
research article
DOI
10.1088/2053-1583/abc5ce
Web of Science ID

WOS:000594540400001

Author(s)
Libbi, Francesco  
Bonini, Nicola
Marzari, Nicola  
Date Issued

2021-01-01

Publisher

IOP PUBLISHING LTD

Published in
2D Materials
Volume

8

Issue

1

Article Number

015026

Subjects

Materials Science, Multidisciplinary

•

Materials Science

•

graphene

•

boron nitride

•

nanotubes

•

phonons

•

thermal properties

•

honeycomb lattice

•

mechanical-properties

•

2-dimensional materials

•

thermal-conductivity

•

phonon dispersions

•

pseudopotentials

•

expansion

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
March 26, 2021
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/176433
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