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Molecular dynamic studies on the evolution of Al8Cu4Fe1, Al27Cu10Fe5 and Al34Cu14Fe7 Icosahedral quasicrystal using DFT
19th International Conference on Nanotechnology and Expo
November 13-14, 2017 | Atlanta, USA
Mansur Sa�??id
Yusuf Maitama Sule University Kano, Nigeria
Posters & Accepted Abstracts: J Nanomed Nanotechnol
Abstract:
Computer simulation methods, such as monte carlo or molecular dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. Evolution of Icosahedral quasicrystal Al8Cu4Fe1, Al27Cu10Fe5 and Al34Cu14Fe7 clusters were presented. It was observed the fluctuations of total energies and conserved Hamiltonian was due to potential energy and kinetic energy respectively. Also stability behavior due to the instantaneous temperature makes the thermostat efficient. However, Ir-spectrum extracted from the trajectories of the fourier transform of the dipole-dipole auto-correlations are presented and are in agreement with Mansur and Babaji, 2016 and Rudenko and Mazurenko 2007.