Computer Simulation of the Structure of Multicomponent Oxide-Fluoride Melts

被引：1
|
作者：
Gelchinskii, B. R. [1 ]
Dyul'dina, E. V. [2 ]
Selivanov, V. N. [2 ]
Leontiev, L. I. [1 ]
机构：
[1] Russian Acad Sci, Inst Met, Ural Branch, Ekaterinburg 620016, Russia
[2] Nosov Magnitogorsk State Tech Univ, Magnitogorsk 455000, Chelyabinsk Obl, Russia
来源：
DOKLADY PHYSICAL CHEMISTRY | 2019年 / 485卷 / 1期
关键词：
8;
D O I：
10.1134/S0012501619030023
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Based on experimental data on density, molecular dynamics simulation of multicomponent oxide-fluoride melts SiO2-CaO-Al2O3-MgO-CaF2-Na2O-K2O-FeO in the approximation of the ionic bond model has been performed for the first time. The simulation results were discussed and compared with published experimental and calculated data. The obtained model suggested that the temperature dependence of the structure of the studied melt is weak. The diffusion mobility of fluoride ions and alkali metal ions was found to exceed that of the other ions. It was shown that the computer model provides adequate information on the structure of a melt of a certain chemical composition and also gives quite a realistic pattern of the atomic structure of a molten slag, which, in main parameters, agrees well with diffraction experiment data.
引用
收藏
页码：43 / 46
页数：4
相关论文
共 50 条
  • [21] Targeting Oxide Concentration in Tantalum Oxide-Fluoride Anions
    Kamp, Kendall R.
    Wang, Yiran
    Poeppelmeier, Kenneth R.
    SOLID STATE SCIENCES, 2023, 146
  • [22] Photoluminescence and structural similarity of crystals with oxide-fluoride stacking structure and oxyfluoride glass
    Shinozaki, Kenji
    Sukenaga, Sohei
    Ohara, Koji
    JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 2020, 128 (12) : 1030 - 1037
  • [23] THE FORM OF EXISTENCE OF CARBON IN OXIDE-FLUORIDE SLAG
    SHABANOVA, TA
    KAPUSTIN, IV
    STOVBUN, NA
    PRIKHODKO, EV
    RUSSIAN METALLURGY, 1990, (04): : 17 - 19
  • [24] ELECTRICAL-CONDUCTIVITY OF OXIDE-FLUORIDE SLAGS
    VORONOV, VA
    YAKOVLEV, NF
    NIKITIN, BM
    STRIGACHEV, KM
    RUSSIAN METALLURGY, 1979, (01): : 45 - 47
  • [25] ELECTROREDUCTION OF GE(IV) IN OXIDE-FLUORIDE FUSIONS
    ANDRIYKO, AA
    CHERNOV, RV
    UKRAINSKII KHIMICHESKII ZHURNAL, 1981, 47 (11): : 1202 - 1205
  • [26] Chemistry of rare earth containing oxide-fluoride compounds
    Takashima, M
    Yonezawa, S
    Kim, JH
    Nishibu, S
    JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 2004, 10 (07) : 1230 - 1241
  • [27] Low temperature synthesis of (noncentrosymmetric) oxide-fluoride materials
    Poeppelmeier, Kenneth
    Chang, Kelvin
    Vinokur, Anastasiya
    Marvel, Michael
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 249
  • [28] The Electrical Conductivity of Molten Oxide-Fluoride Cryolite Mixtures
    Arkhipov, Pavel
    Tkacheva, Olga
    MATERIALS, 2021, 14 (23)
  • [29] Optical properties of new borolanthanum oxide-fluoride glasses
    Galant, V.E.
    Nosyreva, E.B.
    Fizika i Khimiya Stekla, 1992, 18 (05): : 98 - 101
  • [30] IRON OXIDATION STATE ANALYSIS IN OXIDE-FLUORIDE SLAGS
    Levkov, L. Ya
    Pankratov, D. A.
    CIS IRON AND STEEL REVIEW, 2018, 16 : 15 - 20
12345