Akademik Veri Yönetim Sistemi
Eskişehir Technical University Journal of Science and and Technology A- Applied Sciences and Engineering, cilt.19, sa.3, ss.620-627, 2018 (Hakemli Dergi)
In this work, the structural and energetic properties of GaAs nanoparticles (NPs) are investigated using the bond order potential(BOP) based on modern classical molecular dynamics (MD) method. All MD simulations are performed by means of LAMMPS(large-scale atomic/molecular massively parallel simulator). Some physical properties such as variation of potential energydepending on temperature, order parameter, coordination number in terms of probability distribution and radial distributionfunction (RDF) are searched. The heat capacity ($operatorname{𝐶}_operatorname{𝑣}$) calculation is also performed as depending on temperature using a nonequilibrated molecular dynamics simulation strategy. The tendency of Ga and As atoms inside the core has been observedunder temperature increase. As atoms have significant effect on the stability of GaAs NPs. Temperature dependence of thesephysical properties was obtained. The calculated physical properties are found to be sensitive to temperature.