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2013•Journal of Henan Institute of EducationRequires access

Molecular Dynamics Simulation of the Melt Progress for a Nano Sphere Gold

Sanjun Wang

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Abstract

Using the embedded atom method(EAM)formalism by Johnson and molecular dynamics simulation method,the relations of the lattice constant,the average potential energy,and the Radial Distribution Function(RDF) at different temperature for the face center cubic(FCC) gold(Au) were studied.The calculated results showed that the melting point of Au is about 1 350 K,which is well consistent with the experimental 1 337 K.Moreover,the relation of the atom average potential with temperature of a 4 nm diameter Au nanocluster(2 112 atoms) was studied.The melt progress of the Au nanocluster was simulated.The calculated average atom potential and RDF function results showed that the melting point of Au nanoclusters is 900 K,differed from the Au bulk melting point 1 350 K.At last,the melting progress of this Au nanocluster was analyzed and discussed.

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What this paper is about

Using the embedded atom method(EAM)formalism by Johnson and molecular dynamics simulation method,the relations of the lattice constant,the average potential energy,and the Radial Distribution Function(RDF) at different temperature for the face center cubic(FCC) gold(Au) were studied.The calculated results showed that the melting point of Au is about 1 350 K,which is well consistent with the experimental 1 337 K.Moreover,the relation of the atom average potential with temperature of a 4 nm diameter Au nanocluster(2 112 atoms) was studied.The melt progress of the Au nanocluster was simulated.The calculated average atom potential and RDF function results showed that the melting point of Au nanoclusters is 900 K,differed from the Au bulk melting point 1 350 K.At last,the melting progress of this Au nanocluster was analyzed and discussed.

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Available abstract

Using the embedded atom method(EAM)formalism by Johnson and molecular dynamics simulation method,the relations of the lattice constant,the average potential energy,and the Radial Distribution Function(RDF) at different temperature for the face center cubic(FCC) gold(Au) were studied.The calculated results showed that the melting point of Au is about 1 350 K,which is well consistent with the experimental 1 337 K.Moreover,the relation of the atom average potential with temperature of a 4 nm diameter Au nanocluster(2 112 atoms) was studied.The melt progress of the Au nanocluster was simulated.The calculated average atom potential and RDF function results showed that the melting point of Au nanoclusters is 900 K,differed from the Au bulk melting point 1 350 K.At last,the melting progress of this Au nanocluster was analyzed and discussed.

Key concepts: Nanoclusters, Molecular dynamics, Melting point, Radial distribution function, Atom (system on chip), Materials science, Embedded atom model, Melting temperature

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