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

Chen, Mohan; Vella, Joseph R.; Panagiotopoulos, Athanassios Z.; Debenedetti, Pablo G.; Stillinger, Frank H.; Carter, Emily A.

doi:10.1002/aic.14795

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

Journal Article · Wed Apr 08 00:00:00 EDT 2015 · AIChE Journal

DOI:https://doi.org/10.1002/aic.14795· OSTI ID:1390519

Chen, Mohan ^[1]; Vella, Joseph R. ^[2]; Panagiotopoulos, Athanassios Z. ^[2]; Debenedetti, Pablo G. ^[2]; Stillinger, Frank H. ^[3]; Carter, Emily A. ^[4]

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

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

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES)

Grant/Contract Number:: SC0008598

OSTI ID:: 1390519

Alternate ID(s):: OSTI ID: 1401618

Journal Information:: AIChE Journal, Vol. 61, Issue 9; ISSN 0001-1541

Publisher:: American Institute of Chemical EngineersCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 21 works

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