Atomistic modelling of elasticity and phonons in diamond and graphene

Author

Monteverde, U. ; Migliorato, M.A. ; Powell, David

Author_Institution

Sch. of Electr. & Electron. Eng., Univ. of Manchester, Manchester, UK

fYear

2013

fDate

19-22 Aug. 2013

Firstpage

79

Lastpage

80

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.

Keywords

diamond; elasticity; graphene; molecular dynamics method; thermal expansion; C; atomistic modelling; diamond; elastic properties; elasticity; force field; graphene; molecular dynamics method; phonons; static dynamics method; thermal expansion; thermodynamics properties; vibrational properties; Diamonds; Dispersion; Dynamics; Graphene; Phonons; Semiconductor device modeling; Thermodynamics; Empirical interatomic potential; Graphene; Molecular Dynamics; dispersion curves; mode-Grüneisen;

fLanguage

English

Publisher

ieee

Conference_Titel

Numerical Simulation of Optoelectronic Devices (NUSOD), 2013 13th International Conference on

Conference_Location

Vancouver, BC

ISSN

2158-3234

Print_ISBN

978-1-4673-6309-9

Type

conf

DOI

10.1109/NUSOD.2013.6633133

Filename

6633133