Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102706
Title: Study of the NaF-ScF3 system as a molten bath for production of Sc alloys: A combination of NMR and molecular dynamics simulations
Authors: Rakhmatullin, A.
Machado, K.
Zanghi, D.
Polovov, I. B.
Bakirov, R.
Maksimtsev, K. V.
Bessada, C.
Issue Date: 2019
Publisher: Elsevier Ltd
Citation: Study of the NaF-ScF3 system as a molten bath for production of Sc alloys: A combination of NMR and molecular dynamics simulations / A. Rakhmatullin, K. Machado, D. Zanghi, et al. — DOI 10.1016/j.jallcom.2019.02.057 // Journal of Alloys and Compounds. — 2019. — Vol. 786. — P. 953-959.
Abstract: In situ high temperature NMR spectroscopy was used to characterize the NaF-ScF3 melt over a wide range of compositions. 19F, 23Na, and 45Sc NMR spectra were acquired in NaF-ScF3 melts of up to 70 mol% of ScF3. The interpretation of all experimental results obtained in situ in the melt is significantly enhanced by the contribution of Molecular Dynamics (MD) calculations. A new interatomic potential for the molten NaF-ScF3 system was developed by using a Polarizable Ion Model (PIM). The potential parameters were obtained by force-fitting to density functional theory (DFT) reference data. MD simulations were combined with further DFT calculations to determine NMR chemical shifts for 19F, 23Na, and 45Sc. The agreement between the experimental NMR data and the corresponding calculated data from our applied computational protocol indicated the polymerization and network formation in the melt. Additionally, the density and the electrical conductivity in the molten state were calculated from the statistical analysis of ionic trajectories obtained through MD simulations. © 2019 Elsevier B.V.
Keywords: DFT
HIGH TEMPERATURE NMR
MOLECULAR DYNAMICS
MOLTEN SALTS
SCANDIUM FLUORIDES
COMPUTATION THEORY
DENSITY FUNCTIONAL THEORY
FLUORINE COMPOUNDS
NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY
SCANDIUM ALLOYS
SCANDIUM COMPOUNDS
SODIUM COMPOUNDS
COMPUTATIONAL PROTOCOLS
ELECTRICAL CONDUCTIVITY
HIGH-TEMPERATURE NMR
INTERATOMIC POTENTIAL
MOLECULAR DYNAMICS SIMULATIONS
MOLTEN SALT
NMR CHEMICAL SHIFTS
POTENTIAL PARAMETERS
MOLECULAR DYNAMICS
URI: http://hdl.handle.net/10995/102706
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85061112006
PURE ID: 9059856
b8414cfa-1c7a-430d-b6f4-8d8ac5714a0e
ISSN: 9258388
DOI: 10.1016/j.jallcom.2019.02.057
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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