Abstract
The paper discusses the results of molecular dynamic simulation of a melt of the multicomponent oxide-fluoride system CaO – SiO2 – – Al2O3 – MgO – Na2O – K2O – CaF2 – FeO, corresponding to composition of industrial slag-forming mixture (SFM) used in steel casting for slag targeting in the mold of a continuous casting machine (in wt %: 35.35 % SiO2 , 30.79 % CaO, 8.58 % Al2O3 , 1.26 % MgO, 13.73 % CaF2 , 7.57 % Na2O, 0.88 % K2O, and 1.82 % FeO). These concentrations were converted to mole fractions, and the number of ions was calculated for each of the components in the model. An eightcomponent oxide-fluoride melt containing 2003 ions in the main cube with a side length of 31.01 Å was simulated under periodic boundary conditions at an experimentally determined solidification onset temperature of 1257 K at constant volume. Coulomb interaction was taken into account by the Ewald–Hansen method. The time step was 0.05t0, where t0 = 7,608·10–14 s is the internal unit of time. The melt density was taken to be 3.04 g/cm3 based on our experimental data. The interparticle interaction potentials were chosen in the Born–Mayer form. Based on the simulation results, the structure of subcrystalline groups of atoms present in the melt at the temperature of solidification onset was determined. A discussion of the simulation results and their comparison with the literature data was held. It is shown that the computer model allows one to obtain a fairly realistic picture of atomic structure of the slag melt, indicating that the main structural component of all silicate systems is silicon-oxygen tetrahedron. Tetrahedra in silicates are either in the form of structural units isolated from each other, or, connecting together through peaks, they form complex anions. It is consistent with the theory of slag melts. Molecular-dynamic simulation allows one to obtain adequate information on structure of the melt of a certain chemical composition.
Highlights
The paper discusses the results of molecular dynamic simulation of a melt of the multicomponent oxide-fluoride system CaO – SiO2 – – Al2O3 – MgO – Na2O – K2O – CaF2 – FeO, corresponding to composition of industrial slag-forming mixture (SFM) used in steel casting for slag targeting in the mold of a continuous casting machine
It is shown that the computer model allows one to obtain a fairly realistic picture of atomic structure of the slag melt, indicating that the main structural component of all silicate systems is silicon-oxygen tetrahedron
Tetrahedra in silicates are either in the form of structural units isolated from each other, or, connecting together through peaks, they form complex anions. It is consistent with the theory of slag melts
Summary
Дюльдина Э.В.2, к.т.н., доцент, профессор кафедры металлургии и химической технологии Леонтьев Л.И. 1, 3, 4, академик РАН, советник, д.т.н., профессор, главный научный сотрудник. 1, 3, 4, академик РАН, советник, д.т.н., профессор, главный научный сотрудник. В данной работе обсуждаются результаты молекулярно-динамического моделирования расплава многокомпонентной окиснофторидной системы CaO – SiO2 – Al2O3 – MgO – Na2O – K2O – CaF2 – FeO, соответствующей составу промышленной шлакообразующей смеси (ШОС), используемой при разливке стали для наведения шлака в кристаллизаторе машины непрерывного литья заготовок. Моделирование восьмикомпонентного оксидно-фторидного расплава размером 2003 иона в основном кубе (длина ребра 31,01 Å) с периодическими граничными условиями проведено при экспериментально определенной температуре начала затвердевания (1257 К) и фиксированном объеме. Проведено обсуждение результатов моделирования и их сопоставление с литературными данными. В данной работе обсуждаются результаты молекулярно-динамического (МД) моделирования расплава многокомпонентной оксидно-фторидной системы, соответствующей по химическому составу промышленной шлакообразующей смеси, используемой при разливке стали для наведения шлака в кристаллизаторе машины непрерывного литья заготовок. No 9 зультатов и их сопоставление с литературными данными [7 – 10]
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