Study of the NaF-ScF 3 system as a molten bath for production of Sc alloys: A combination of NMR and molecular dynamics simulations

Aydar Rakhmatullin, Kelly Machado, Didier Zanghi, Ilya B. Polovov, Rinat Bakirov, Konstantin V. Maksimtsev, Catherine Bessada

Research output: Contribution to journalArticleResearchpeer-review

Original languageEnglish
Pages (from-to)953-959
Number of pages7
JournalJournal of Alloys and Compounds
Volume786
DOIs
Publication statusPublished - 25 May 2019

Fingerprint

Molecular dynamics
Molten materials
Nuclear magnetic resonance
Density functional theory
Computer simulation
Chemical shift
Nuclear magnetic resonance spectroscopy
Statistical methods
Polymerization
Trajectories
Ions
Chemical analysis
Temperature
Electric Conductivity

Keywords

  • DFT
  • High temperature NMR
  • Molecular dynamics
  • Molten salts
  • Scandium fluorides
  • SODIUM
  • SCANDIUM
  • TOTAL-ENERGY CALCULATIONS
  • NAF-AIF(3) MELTS
  • LOCAL-STRUCTURE
  • SALTS
  • FLUORIDES
  • SPECTROSCOPY
  • LANTHANIDE
  • DENSITY-FUNCTIONAL THEORY

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

WoS ResearchAreas Categories

  • Chemistry, Physical
  • Materials Science, Multidisciplinary
  • Metallurgy & Metallurgical Engineering

Cite this

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title = "Study of the NaF-ScF 3 system as a molten bath for production of Sc alloys: A combination of NMR and molecular dynamics simulations",
keywords = "DFT, High temperature NMR, Molecular dynamics, Molten salts, Scandium fluorides, SODIUM, SCANDIUM, TOTAL-ENERGY CALCULATIONS, NAF-AIF(3) MELTS, LOCAL-STRUCTURE, SALTS, FLUORIDES, SPECTROSCOPY, LANTHANIDE, DENSITY-FUNCTIONAL THEORY",
author = "Aydar Rakhmatullin and Kelly Machado and Didier Zanghi and Polovov, {Ilya B.} and Rinat Bakirov and Maksimtsev, {Konstantin V.} and Catherine Bessada",
year = "2019",
month = "5",
day = "25",
doi = "10.1016/j.jallcom.2019.02.057",
language = "English",
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journal = "Journal of Alloys and Compounds",
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publisher = "Elsevier Inc.",

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Study of the NaF-ScF 3 system as a molten bath for production of Sc alloys: A combination of NMR and molecular dynamics simulations. / Rakhmatullin, Aydar; Machado, Kelly; Zanghi, Didier; Polovov, Ilya B.; Bakirov, Rinat; Maksimtsev, Konstantin V.; Bessada, Catherine.

In: Journal of Alloys and Compounds, Vol. 786, 25.05.2019, p. 953-959.

Research output: Contribution to journalArticleResearchpeer-review

TY - JOUR

T1 - Study of the NaF-ScF 3 system as a molten bath for production of Sc alloys: A combination of NMR and molecular dynamics simulations

AU - Rakhmatullin, Aydar

AU - Machado, Kelly

AU - Zanghi, Didier

AU - Polovov, Ilya B.

AU - Bakirov, Rinat

AU - Maksimtsev, Konstantin V.

AU - Bessada, Catherine

PY - 2019/5/25

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KW - High temperature NMR

KW - Molecular dynamics

KW - Molten salts

KW - Scandium fluorides

KW - SODIUM

KW - SCANDIUM

KW - TOTAL-ENERGY CALCULATIONS

KW - NAF-AIF(3) MELTS

KW - LOCAL-STRUCTURE

KW - SALTS

KW - FLUORIDES

KW - SPECTROSCOPY

KW - LANTHANIDE

KW - DENSITY-FUNCTIONAL THEORY

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JF - Journal of Alloys and Compounds

SN - 0925-8388

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