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Structural and Thermal Properties of Indium Phosphide Nanoparticles: Molecular Dynamics Simulations

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Structural and thermal properties of Indium Phosphide spherical nanoparticles at various sizes have been investigated via classical molecular dynamics simulations using an atomistic potential energy function. The initial configurations of the nanoparticles were chosen as spheres generated from the zinc blende crystalline structure. To investigate the relation between the size and the heat capacity, the simulations were realized at temperatures in the range of 1–1300 K under both equilibrium and non-equilibrated criteria. Structural phase transition from zinc blende to rock salt phase has been observed.
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Document Type: Research Article

Publication date: 2015-09-01

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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