(289f) Reliability of Embedded-Atom Potentials for Boiling Points of Metals | AIChE

(289f) Reliability of Embedded-Atom Potentials for Boiling Points of Metals


Gelb, L. - Presenter, University of Texas at Dallas
Chakraborty, S. N. - Presenter, University of Texas at Dallas

We determine the normal boiling points of a wide range of metals as predicted by available embedded-atom potentials.  Embedded-atom potentials are empirical many-body potentials widely used in studies of solid and liquid metals and metal nanoparticles. These potentials are almost exclusively parameterized again solid-state properties, with occasional inclusion of small-cluster data and/or melting points. Vapor pressures and related coexistence data are not normally used in the parameterizations, and liquid-vapor phase diagrams have only been determined for a few such models [1,2].

While complete experimental LVE data are available only for the alkali metals, mercury, and a few other systems, reasonably accurate boiling points are available for most pure metals, and vapor pressures are available for most elements up to at least 2500 K.  We present and discuss boiling points and associated properties determined for parameterizations of the Sutton-Chen [3], "quantum-corrected" Sutton-Chen [4] and original Finnis-Sinclair [5] type potentials for a range of metals.  Data were obtained from both standard Gibbs-Ensemble calculations as well as using the adiabatic (NPH) extension of the Gibbs Ensemble [6], which is shown to be quite effective in accurately determining boiling temperatures. Shifts in LVE data due to potential truncation and possible methods for including electronic excitations are also discussed.

[1] D. Bhatt, et al., JPC-B 110 (2006) 26135.
[2] T. Aleksandrov, C. Desgranges, J. Delhommelle, FPE 287 (2010) 79.
[3] A. P. Sutton and J. Chen, Phil. Mag. Lett. 61 (1990) 139.
[4] S.-N. Luo et al., Phys Rev. B 68 (2003) 134206.
[5] G. J. Ackland et al., Phil. Mag. A 56 (1987) 735.
[6] T. Kristof, J. Liszi, Chem. Phys. Lett. 261 (1996) 620.