Molecualar Dynamics Simulation for Atomic Structure and Properties of Nanocrystal of Silver
This paper provides a molecular dynamics simulation of nanocrystal of silver using a many-body potential in the frame-work of the Local-Density Approximation(LDA) and Second-Moment Approximation(SMA) to the tight-binding theory.In order to obtain the necessary parameters,we fit the total energy obtained fromm augmented-plane-wave calculations as a function of volume.We apply this scheme to calculate the equilibrium lattice constants,binding energy,free energy,relaxed surface energy,bulk modules,elastic constants and melting temperature.To cheak the accuracy of this method we evaluate structural energies,elasticenergy,and melting temperature etc.Our results are in more agreement with experiments than other methods.
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NSTL
万方数据
维普
