A Comparison of the Predictive Capabilities of the Embedded-Atom Method and Modified Embedded-Atom Method Potentials for Lithium

Journal Article · Thu Jul 23 00:00:00 EDT 2015 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/jp5077752· OSTI ID:1390780

Vella, Joseph R. ^[1]; Stillinger, Frank H. ^[2]; Panagiotopoulos, Athanassios Z. ^[3]; Debenedetti, Pablo G. ^[3]

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1. Princeton Univ., NJ (United States). Dept. of Chemical and Biological Engineering; Princeton University
2. Princeton Univ., NJ (United States). Dept. of Chemistry
3. Princeton Univ., NJ (United States). Dept. of Chemical and Biological Engineering

Here, we compare six lithium potentials by examining their ability to predict coexistence properties and liquid structure using molecular dynamics. All potentials are of the embedded-atom-method (EAM) type. The coexistence properties we focus on are the melting curve, vapor pressure, saturated liquid density, and vapor-liquid surface tension. For each property studied, the simulation results are compared to available experimental data in order to properly assess the accuracy of each potential. We find that the Cui 2NN MEAM is the most robust potential, giving adequate agreement with most of the properties examined. For example, the zero-pressure melting point of this potential is shown to be around 443 K, while experimentally is it about 454 K. This potential also gives excellent agreement with saturated liquid densities, even though no liquid properties were used in the fitting procedure. Our study allows us to conclude that the Cui 2NN MEAM should be used for further simulations of lithiums.

• Research Organization: Princeton Univ., NJ (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24)
• Grant/Contract Number: SC0008598
• OSTI ID: 1390780
• Journal Information: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Issue: 29 Vol. 119; ISSN 1520-6106
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
embedded-atom method
lithium
melting
phase coexistence
surface tension
vapor pressure
vapor-liquid equilibrium