A Comparison of the Predictive Capabilities of the Embedded-Atom Method and Modified Embedded-Atom Method Potentials for Lithium
- Princeton Univ., NJ (United States). Dept. of Chemical and Biological Engineering
- Princeton Univ., NJ (United States). Dept. of Chemistry
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)
- Grant/Contract Number:
- SC0008598
- OSTI ID:
- 1390780
- Journal Information:
- Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Vol. 119, Issue 29; ISSN 1520-6106
- Publisher:
- American Chemical SocietyCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
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