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

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.
Authors:
 [1] ;  [2] ;  [1] ;  [1]
  1. Princeton Univ., NJ (United States). Dept. of Chemical and Biological Engineering
  2. Princeton Univ., NJ (United States). Dept. of Chemistry
Publication Date:
Grant/Contract Number:
SC0008598
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 119; Journal Issue: 29; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Research Org:
Princeton Univ., NJ (United States)
Sponsoring Org:
USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; lithium; embedded-atom method; phase coexistence; melting; vapor pressure; vapor-liquid equilibrium; surface tension
OSTI Identifier:
1390780

Vella, Joseph R., Stillinger, Frank H., Panagiotopoulos, Athanassios Z., and Debenedetti, Pablo G.. A Comparison of the Predictive Capabilities of the Embedded-Atom Method and Modified Embedded-Atom Method Potentials for Lithium. United States: N. p., Web. doi:10.1021/jp5077752.
Vella, Joseph R., Stillinger, Frank H., Panagiotopoulos, Athanassios Z., & Debenedetti, Pablo G.. A Comparison of the Predictive Capabilities of the Embedded-Atom Method and Modified Embedded-Atom Method Potentials for Lithium. United States. doi:10.1021/jp5077752.
Vella, Joseph R., Stillinger, Frank H., Panagiotopoulos, Athanassios Z., and Debenedetti, Pablo G.. 2015. "A Comparison of the Predictive Capabilities of the Embedded-Atom Method and Modified Embedded-Atom Method Potentials for Lithium". United States. doi:10.1021/jp5077752. https://www.osti.gov/servlets/purl/1390780.
@article{osti_1390780,
title = {A Comparison of the Predictive Capabilities of the Embedded-Atom Method and Modified Embedded-Atom Method Potentials for Lithium},
author = {Vella, Joseph R. and Stillinger, Frank H. and Panagiotopoulos, Athanassios Z. and Debenedetti, Pablo G.},
abstractNote = {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.},
doi = {10.1021/jp5077752},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 29,
volume = 119,
place = {United States},
year = {2015},
month = {7}
}