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Molecular Dynamics Study of Structural Transitions and Melting in Two Dimensions

Published online by Cambridge University Press:  10 February 2011

L. L. Boyer*
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Washington, DC 20375-5345
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Abstract

Simple pair potentials are constructed which give hexagonal- or squarelattice ground states in two dimensions, depending on the value of a single parameter controlling the width of the potential well. Molecular dynamics calculations for free clusters of a few hundred particles are used to examine a structural transition from the square lattice, at low temperatures, to the hexagonal lattice at high temperatures. Another structural transition (melting) is identified by the onset of diffusion. The melting temperature is found to be a minimum near the point where the barrier between the two structures, as a function of lattice strain, is also a minimum.

Type
Research Article
Copyright
Copyright © Materials Research Society 1996

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References

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