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Abstract

Ab-initio calculation method is employed to determine the potential functions and the unknown parameters in pair-potential-based mean filed model for metals. Using the mean fields constructed from the potential functions, the vibration free volumes of atoms of metals Al, Cu, Ni, Na, and K at melting points are evaluated. The results indicate that the widely used hypothesis that the ratio of vibration free volume to the primitive cell volume of atoms in melting curve is a constant, is not correct. We provide a ratio model which can be usd to obtain much more accurate results of melting curve.

Keywords:

high-pressure melting/
free volume theory

Authors and contacts

1.
Funds:Project supported by the Young Scientists Fund of the National Natural Science Foundation of China (Grant No. 10904133), the National Defense Basic Scientific Research Program of China (Grant No. A1520070078), and the Science and Technology Development Foundation of China Academy of Engineering Physics (Grant No. 2010A0101001).

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Vol. 61, Issue 1 - 2012-01-05

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