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Modeling Metallic Halide Local Structures in Salt Melts Using a Genetic Algorithm

Journal Article · · Journal of Physical Chemistry. C
 [1];  [2];  [1];  [1];  [3];  [3];  [2];  [1]
  1. Nuclear Engineering Program, University of South Carolina, Columbia, South Carolina 29208, United States
  2. Department of Mechanical Engineering, University of Connecticut, Storrs, Connecticut 06369-3139, United States
  3. Department of Materials Science and Engineering, Clemson University, Clemson, South Carolina 29634-0901, United States

Not provided.

Research Organization:
Univ. of Connecticut, Storrs, CT (United States)
Sponsoring Organization:
USDOE Office of Nuclear Energy (NE)
DOE Contract Number:
NE0008772
OSTI ID:
1978044
Journal Information:
Journal of Physical Chemistry. C, Vol. 126, Issue 22; ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (47)

Molten salt corrosion behavior of structural materials in LiCl-KCl-UCl3 by thermogravimetric study journal April 2018
Assessment of effects of Mg treatment on corrosivity of molten NaCl-KCl-MgCl2 salt with Raman and Infrared spectra journal March 2020
Studies of the local structures of molten metal halides journal January 2011
High temperature NMR approach of mixtures of rare earth and alkali fluorides: An insight into the local structure journal January 2009
High temperature NMR study of the local structure of molten LaF3–AF (A = Li, Na, K and Rb) mixtures journal January 2008
Study of NaF–AlF 3 Melts by Coupling Molecular Dynamics, Density Functional Theory, and NMR Measurements journal May 2017
Raman spectroscopic studies of molten ZrF4–KF mixtures and of A2ZrF6, A3ZrF7 (A = Li, K or Cs) compounds journal January 2001
In Situ Experimental Evidence for a Nonmonotonous Structural Evolution with Composition in the Molten LiF−ZrF 4 System journal April 2010
Connections between the Speciation and Solubility of Ni(II) and Co(II) in Molten ZnCl 2 journal January 2020
Investigation of ionic local structure in molten salt fast reactor LiF-ThF4-UF4 fuel by EXAFS experiments and molecular dynamics simulations journal June 2020
XAFS simulation of highly disordered materials journal July 2004
Ion Specific Effects on the Structure of Molten AF-ZrF 4 Systems (A + = Li + , Na + , and K + ) journal July 2011
USPEX—Evolutionary crystal structure prediction journal December 2006
New developments in evolutionary structure prediction algorithm USPEX journal April 2013
The Impact of Coordination Environment on the Thermodynamic Stability of Uranium Oxides journal June 2019
Stability of U5Si4 phase in U-Si system: Crystal structure prediction and phonon properties using first-principles calculations journal November 2018
An adaptive genetic algorithm for crystal structure prediction journal December 2013
Genetic Algorithms, a Nature-Inspired Tool: Survey of Applications in Materials Science and Related Fields journal January 2009
High-throughput computational search for strengthening precipitates in alloys journal January 2016
Prediction of the atomic structure and stability for the ensemble of silicon nanoclusters passivated by hydrogen journal May 2014
A DFT study of SenTen clusters journal January 2022
First principles study of Ag absorption mechanism in amorphous large silica clusters journal August 2019
Ab initio investigation of structural and electronic properties of selenium and tellurium clusters journal March 2019
Umbrella-shaped vs planar; evolutionary search for B , Be©B (n = 6–12, Q = 0, −1) clusters journal April 2021
Evolutionary search for (M©B16)Q (M = Sc–Ni; Q = 0/−1) clusters: bowl/boat vs. tubular shape journal January 2019
In Situ Determination of Speciation and Local Structure of NaCl–SrCl2 and LiF–ZrF4 Molten Salts journal February 2022
Revisiting the diffusion mechanism of helium in UO 2 : A DFT+ U study journal January 2018
First-principles DFT modeling of nuclear fuel materials journal April 2012
Thermal Contraction and Disordering of the Al(110) Surface journal April 1999
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Interplay between London Dispersion, Hubbard U , and Metastable States for Uranium Compounds journal March 2021
Crystal Structure Evolution of UCl3 from Room Temperature to Melting journal September 2021
Critic2: A program for real-space analysis of quantum chemical interactions in solids journal March 2014
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies journal December 2015
Mononuclear thorium halide clusters ThX 4 (X = F, Cl): gas-phase hydrolysis reactions journal January 2018
Cluster ions in saturated vapor over barium difluoride: Structure and thermodynamic properties journal September 2016
Structure and stability of coinage metal fluoride and chloride clusters (MnFn and MnCln, M = Cu, Ag, or Au; n = 1-6) journal June 2012
Niobium-chloride octahedral clusters as building units for larger frameworks journal June 2012
Ab Initio Study of Neutral and Charged Copper Bromide (CuBr) n (+) Clusters (n = 1–6) journal January 2012
A Variation of the F-Test for Determining Statistical Relevance of Particular Parameters in EXAFS Fits
  • Downward, L.; Booth, C. H.; Lukens, W. W.
  • X-RAY ABSORPTION FINE STRUCTURE - XAFS13: 13th International Conference, AIP Conference Proceedings https://doi.org/10.1063/1.2644450
conference January 2007
High-temperature XAFS study of solid and molten SrCl2 journal February 2004
19 F High Magnetic Field NMR Study of β-ZrF 4 and CeF 4 :  From Spectra Reconstruction to Correlation between Fluorine Sites and 19 F Isotropic Chemical Shifts journal December 2006
Mass-spectrometric study of (potassium fluoride+zirconium tetrafluoride) and (caesium fluoride+zirconium tetrafluoride). Molecular composition of vapour. Activities. Congruent and incongruent sublimation of 3KF·ZrF4 crystal journal October 1981
The determination of the partial pair distribution functions for molten strontium chloride journal September 1982
Status Report on the Molten Salt Thermodynamic Database (MSTDB) Development (FY20) report September 2020
In Situ Experimental Approach of the Speciation in Molten Lanthanide and Actinide Fluorides Combining NMR, EXAFS and Molecular Dynamics journal October 2010
Dynamic Fluctuation of U 3+ Coordination Structure in the Molten LiCl–KCl Eutectic via First Principles Molecular Dynamics Simulations journal January 2017