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Title: Liquid li structure and dynamics: A comparison between OFDFT and second nearest-neighbor embedded-atom method

Abstract

The structure and dynamics of liquid lithium are studied using two simulation methods: orbital-free (OF) first-principles molecular dynamics (MD), which employs OF density functional theory (DFT), and classical MD utilizing a second nearest-neighbor embedded-atom method potential. The properties we studied include the dynamic structure factor, the self-diffusion coefficient, the dispersion relation, the viscosity, and the bond angle distribution function. Our simulation results were compared to available experimental data when possible. Each method has distinct advantages and disadvantages. For example, OFDFT gives better agreement with experimental dynamic structure factors, yet is more computationally demanding than classical simulations. Classical simulations can access a broader temperature range and longer time scales. The combination of first-principles and classical simulations is a powerful tool for studying properties of liquid lithium.

Authors:
 [1];  [2];  [2];  [2];  [3];  [4]
  1. Princeton Univ., NJ (United States). Dept. of Mechanical and Aerospace Engineering
  2. Princeton Univ., NJ (United States). Dept. of Chemical and Biological Engineering
  3. Princeton Univ., NJ (United States). Dept. of Chemistry
  4. Princeton Univ., NJ (United States). Dept. of Mechanical and Aerospace Engineering, Andlinger Center for Energy and the Environment
Publication Date:
Research Org.:
Princeton Univ., NJ (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24)
OSTI Identifier:
1390519
Alternate Identifier(s):
OSTI ID: 1401618
Grant/Contract Number:  
SC0008598
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
AIChE Journal
Additional Journal Information:
Journal Volume: 61; Journal Issue: 9; Journal ID: ISSN 0001-1541
Publisher:
American Institute of Chemical Engineers
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Chen, Mohan, Vella, Joseph R., Panagiotopoulos, Athanassios Z., Debenedetti, Pablo G., Stillinger, Frank H., and Carter, Emily A. Liquid li structure and dynamics: A comparison between OFDFT and second nearest-neighbor embedded-atom method. United States: N. p., 2015. Web. doi:10.1002/aic.14795.
Chen, Mohan, Vella, Joseph R., Panagiotopoulos, Athanassios Z., Debenedetti, Pablo G., Stillinger, Frank H., & Carter, Emily A. Liquid li structure and dynamics: A comparison between OFDFT and second nearest-neighbor embedded-atom method. United States. doi:10.1002/aic.14795.
Chen, Mohan, Vella, Joseph R., Panagiotopoulos, Athanassios Z., Debenedetti, Pablo G., Stillinger, Frank H., and Carter, Emily A. Wed . "Liquid li structure and dynamics: A comparison between OFDFT and second nearest-neighbor embedded-atom method". United States. doi:10.1002/aic.14795. https://www.osti.gov/servlets/purl/1390519.
@article{osti_1390519,
title = {Liquid li structure and dynamics: A comparison between OFDFT and second nearest-neighbor embedded-atom method},
author = {Chen, Mohan and Vella, Joseph R. and Panagiotopoulos, Athanassios Z. and Debenedetti, Pablo G. and Stillinger, Frank H. and Carter, Emily A.},
abstractNote = {The structure and dynamics of liquid lithium are studied using two simulation methods: orbital-free (OF) first-principles molecular dynamics (MD), which employs OF density functional theory (DFT), and classical MD utilizing a second nearest-neighbor embedded-atom method potential. The properties we studied include the dynamic structure factor, the self-diffusion coefficient, the dispersion relation, the viscosity, and the bond angle distribution function. Our simulation results were compared to available experimental data when possible. Each method has distinct advantages and disadvantages. For example, OFDFT gives better agreement with experimental dynamic structure factors, yet is more computationally demanding than classical simulations. Classical simulations can access a broader temperature range and longer time scales. The combination of first-principles and classical simulations is a powerful tool for studying properties of liquid lithium.},
doi = {10.1002/aic.14795},
journal = {AIChE Journal},
number = 9,
volume = 61,
place = {United States},
year = {Wed Apr 08 00:00:00 EDT 2015},
month = {Wed Apr 08 00:00:00 EDT 2015}
}

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Cited by: 10 works
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965