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 studied include the dynamic structure factor, the self‐diffusion coefficient, the dispersion relation, the viscosity, and the bond angle distribution function. 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. © 2015 American Institute of Chemical Engineers AIChE J , 61: 2841–2853, 2015
- Authors:
-
- Princeton Univ., NJ (United States). Dept. of Mechanical and Aerospace Engineering
- Princeton Univ., NJ (United States). Dept. of Chemical and Biological Engineering
- Princeton Univ., NJ (United States). Dept. of Chemistry
- Princeton Univ., NJ (United States). Dept. of Mechanical and Aerospace Engineering, Andlinger Center for Energy and the Environment
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Princeton Univ., NJ (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Fusion Energy Sciences (FES)
- OSTI Identifier:
- 1390519
- Alternate Identifier(s):
- OSTI ID: 1401618
- Grant/Contract Number:
- SC0008598
- Resource Type:
- 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. https://doi.org/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. https://doi.org/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 studied include the dynamic structure factor, the self‐diffusion coefficient, the dispersion relation, the viscosity, and the bond angle distribution function. 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. © 2015 American Institute of Chemical Engineers AIChE J , 61: 2841–2853, 2015},
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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