Title :
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
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;
Conference_Titel :
Numerical Simulation of Optoelectronic Devices (NUSOD), 2013 13th International Conference on
Conference_Location :
Vancouver, BC
Print_ISBN :
978-1-4673-6309-9
DOI :
10.1109/NUSOD.2013.6633133
