TY - JOUR

T1 - The Potential of the Wilson Method in the Calculation of the Thermodynamic Properties of Oxide Systems at High Temperatures

AU - Stolyarova, V. L.

AU - Vorozhtcov, V. A.

N1 - Stolyarova, V.L., Vorozhtcov, V.A. The Potential of the Wilson Method in the Calculation of the Thermodynamic Properties of Oxide Systems at High Temperatures. Russ. J. Inorg. Chem. 66, 1396–1404 (2021). https://doi.org/10.1134/S0036023621090163

PY - 2021/9/1

Y1 - 2021/9/1

N2 - Abstract: The potential of the Wilson semiempirical method was illustrated in the calculation of the thermodynamic properties of both binary and ternary systems containing rare earth oxides from the data on the corresponding binary systems at high temperatures. An analysis was made of the possibility to calculate the energy parameters of the interaction between components using the coefficients of the Wilson equation, which were found for the first time, in binary oxide systems at high temperatures. By the examples of the Sm2O3–Y2O3–HfO2, Sm2O3–ZrO2–HfO2, and Y2O3–ZrO2–HfO2 systems at temperatures above 2000 K using the data on the corresponding binary systems obtained earlier by high-temperature mass spectrometry, the excess Gibbs energy was calculated by the Wilson approach in comparison with the results obtained by the Redlich–Kister and Kohler methods. It was shown that the best agreement between the experimental and calculated values of the excess Gibbs energy of the above systems was observed in the case of using the Wilson method as compared to the Redlich-Kister and Kohler methods for the concentration ranges that are significantly remote from the binary systems.

AB - Abstract: The potential of the Wilson semiempirical method was illustrated in the calculation of the thermodynamic properties of both binary and ternary systems containing rare earth oxides from the data on the corresponding binary systems at high temperatures. An analysis was made of the possibility to calculate the energy parameters of the interaction between components using the coefficients of the Wilson equation, which were found for the first time, in binary oxide systems at high temperatures. By the examples of the Sm2O3–Y2O3–HfO2, Sm2O3–ZrO2–HfO2, and Y2O3–ZrO2–HfO2 systems at temperatures above 2000 K using the data on the corresponding binary systems obtained earlier by high-temperature mass spectrometry, the excess Gibbs energy was calculated by the Wilson approach in comparison with the results obtained by the Redlich–Kister and Kohler methods. It was shown that the best agreement between the experimental and calculated values of the excess Gibbs energy of the above systems was observed in the case of using the Wilson method as compared to the Redlich-Kister and Kohler methods for the concentration ranges that are significantly remote from the binary systems.

KW - calculation by Wilson method

KW - oxide systems

KW - rare earth oxides

KW - thermodynamics

KW - VAPOR-LIQUID-EQUILIBRIUM

KW - OPTIMIZATION

KW - EXTENSION

KW - VAPORIZATION

KW - MODEL

KW - FREE-ENERGY

KW - SM2O3-Y2O3-HFO(2)SYSTEM

KW - CERAMICS

UR - http://www.scopus.com/inward/record.url?scp=85115204100&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/172727e1-0b5f-3c32-9bce-d9e84dbe984a/

U2 - 10.1134/s0036023621090163

DO - 10.1134/s0036023621090163

M3 - Article

AN - SCOPUS:85115204100

VL - 66

SP - 1396

EP - 1404

JO - Russian Journal of Inorganic Chemistry

JF - Russian Journal of Inorganic Chemistry

SN - 0036-0236

IS - 9

ER -