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50. Molecular Dynamic Studies on the evolution of 〖Al〗_8 〖Cu〗_4 〖Fe〗_1, 〖Al〗_27 〖Cu〗_10 〖Fe〗_5 and 〖Al〗_34 〖Cu〗_14 〖Fe〗_7 Icosahedral Quasicrystal using DFT by Mansur S. and Babaji G.Volume 38, pp 359 – 368
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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 〖Al〗_8 〖Cu〗_4 〖Fe〗_1, 〖Al〗_27 〖Cu〗_10 〖Fe〗_5 and 〖Al〗_34 〖Cu〗_14 〖Fe〗_7 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 & Rudenko and Mazurenko 2007.

Keywords: Molecular dynamics,  〖Al〗_8 〖Cu〗_4 〖Fe〗_1, 〖Al〗_27 〖Cu〗_10 〖Fe〗_5 and 〖Al〗_34 〖Cu〗_14 〖Fe〗_7 clusters

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