Atomistic modelling of elasticity and phonons in diamond and graphene

U. Monteverde; M. A. Migliorato; D. Powell

doi:10.1109/NUSOD.2013.6633133

Atomistic modelling of elasticity and phonons in diamond and graphene

U. Monteverde, M. A. Migliorato, D. Powell

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

We present an atomistic interatomic potential that with a single set of parameters is able to accurately describe at the same time the elastic, vibrational and thermodynamics properties of semiconductors. We also show that the correct inclusion in the potential of short and long range interactions provides a model for the force field that accurately performs Static Dynamics and Molecular Dynamics. © 2013 IEEE.

Original language	English
Title of host publication	13th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2013\|Int. Conf. Numer. Simul. Optoelectron. Devices, NUSOD
Pages	79-80
Number of pages	1
DOIs	https://doi.org/10.1109/NUSOD.2013.6633133
Publication status	Published - 2013
Event	13th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2013 - Vancouver, BC Duration: 1 Jul 2013 → … http://www.scopus.com/inward/record.url?eid=2-s2.0-84890545785&partnerID=40&md5=5b8b84b018bd1daaeebbf34d2d81c555

Conference

Conference	13th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2013
City	Vancouver, BC
Period	1/07/13 → …
Internet address	http://www.scopus.com/inward/record.url?eid=2-s2.0-84890545785&partnerID=40&md5=5b8b84b018bd1daaeebbf34d2d81c555

Keywords

dispersion curves
Empirical interatomic potential
Graphene
mode-Grüneisen
Molecular Dynamics

Access to Document

10.1109/NUSOD.2013.6633133

Cite this

@inproceedings{8e8bfa61f98e45a59a1f76988d040caa,

title = "Atomistic modelling of elasticity and phonons in diamond and graphene",

abstract = "We present an atomistic interatomic potential that with a single set of parameters is able to accurately describe at the same time the elastic, vibrational and thermodynamics properties of semiconductors. We also show that the correct inclusion in the potential of short and long range interactions provides a model for the force field that accurately performs Static Dynamics and Molecular Dynamics. {\textcopyright} 2013 IEEE.",

keywords = "dispersion curves, Empirical interatomic potential, Graphene, mode-Gr{\"u}neisen, Molecular Dynamics",

author = "U. Monteverde and Migliorato, {M. A.} and D. Powell",

note = "cited By (since 1996)0; Conference of org.apache.xalan.xsltc.dom.DOMAdapter@187d1032 ; Conference Date: org.apache.xalan.xsltc.dom.DOMAdapter@3ab24f2d Through org.apache.xalan.xsltc.dom.DOMAdapter@106c3176; Conference Code:101147; 13th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2013 ; Conference date: 01-07-2013",

year = "2013",

doi = "10.1109/NUSOD.2013.6633133",

language = "English",

isbn = "9781467363105",

pages = "79--80",

booktitle = "13th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2013|Int. Conf. Numer. Simul. Optoelectron. Devices, NUSOD",

url = "http://www.scopus.com/inward/record.url?eid=2-s2.0-84890545785&partnerID=40&md5=5b8b84b018bd1daaeebbf34d2d81c555",

}

Monteverde, U, Migliorato, MA & Powell, D 2013, Atomistic modelling of elasticity and phonons in diamond and graphene. in 13th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2013|Int. Conf. Numer. Simul. Optoelectron. Devices, NUSOD. pp. 79-80, 13th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2013, Vancouver, BC, 1/07/13. https://doi.org/10.1109/NUSOD.2013.6633133

Atomistic modelling of elasticity and phonons in diamond and graphene. / Monteverde, U.; Migliorato, M. A.; Powell, D.
13th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2013|Int. Conf. Numer. Simul. Optoelectron. Devices, NUSOD. 2013. p. 79-80.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

TY - GEN

T1 - Atomistic modelling of elasticity and phonons in diamond and graphene

AU - Monteverde, U.

AU - Migliorato, M. A.

AU - Powell, D.

N1 - cited By (since 1996)0; Conference of org.apache.xalan.xsltc.dom.DOMAdapter@187d1032 ; Conference Date: org.apache.xalan.xsltc.dom.DOMAdapter@3ab24f2d Through org.apache.xalan.xsltc.dom.DOMAdapter@106c3176; Conference Code:101147

PY - 2013

Y1 - 2013

N2 - We present an atomistic interatomic potential that with a single set of parameters is able to accurately describe at the same time the elastic, vibrational and thermodynamics properties of semiconductors. We also show that the correct inclusion in the potential of short and long range interactions provides a model for the force field that accurately performs Static Dynamics and Molecular Dynamics. © 2013 IEEE.

AB - We present an atomistic interatomic potential that with a single set of parameters is able to accurately describe at the same time the elastic, vibrational and thermodynamics properties of semiconductors. We also show that the correct inclusion in the potential of short and long range interactions provides a model for the force field that accurately performs Static Dynamics and Molecular Dynamics. © 2013 IEEE.

KW - dispersion curves

KW - Empirical interatomic potential

KW - Graphene

KW - mode-Grüneisen

KW - Molecular Dynamics

U2 - 10.1109/NUSOD.2013.6633133

DO - 10.1109/NUSOD.2013.6633133

M3 - Conference contribution

SN - 9781467363105

SP - 79

EP - 80

BT - 13th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2013|Int. Conf. Numer. Simul. Optoelectron. Devices, NUSOD

T2 - 13th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2013

Y2 - 1 July 2013

ER -

Atomistic modelling of elasticity and phonons in diamond and graphene

Abstract

Conference

Keywords

Access to Document

Other files and links

Fingerprint

Cite this