MOLECULAR DYNAMICS STUDY ON THE STRUCTURAL, THERMAL AND ENERGETIC PROPERTIES OF GaAs NANOPARTICLES

Authors : Mustafa KURBAN

Pages : 620-627

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Publication Date : 2018-09-01

Article Type : Research Paper

Abstract :In this work, the structural and energetic properties of GaAs nanoparticles insert ignore into journalissuearticles values(NPs); are investigated using the bond order potential insert ignore into journalissuearticles values(BOP); based on modern classical molecular dynamics insert ignore into journalissuearticles values(MD); method. All MD simulations are performed by means of LAMMPS. Some physical properties such as variation of potential energy depending on temperature, order parameter, coordination number in terms of probability distribution and radial distribution function insert ignore into journalissuearticles values(RDF); are searched. The heat capacity calculation is also performed as depending on temperature using a non-equilibrated molecular dynamics simulation strategy. Temperature dependence of these physical properties was obtained. The calculated physical properties are found to be sensitive to temperature.
Keywords : Nanoparticles, Coordination number, Segregation formation, Heat Capacity, Molecular dynamics