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Abstract

A set of optimal long-range Finnis-Sinclair (F-S) potential parameters of single Mg are achieved by fitting the lattice energy, lattice constants, and elastic constants to experimental results. With the same method, the set of the F-S potential parameters of single Zn are obtained through the introduction of modifying factor to the repulsive term. Finally, the lattice energy and lattice constants of Mg21 Zn25, MgZn2 and Mg2Zn11 alloys are further fitted to achieve the F-S potential parameters of Zn-Mg based on the previous F-S potential parameters of Mg-Mg and Zn-Zn. After that, a series of molecular dynamics simulations of single Mg, Zn, and Mg21 Zn25, MgZn2, Mg2Zn11 alloys is performed at 300 K with the achieved F-S potential parameters, thereby proving the F-S potential parameters to be appropriate for the description of Zn-Mg alloys. The long-range F-S potential parameters of Zn and Zn, Mg and Mg, Zn and Mg are obtained.

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Vol. 60, Issue 8 - 2011-04-20

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