准化学模型框架下考虑强金属–氧相互作用的钢液脱氧热力学模型

Yong-Min Cho; Youn-Bae Kang

doi:10.1007/s12613-023-2766-7

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Yong-Min Choand Youn-Bae Kang, Thermodynamic model for deoxidation of liquid steel considering strong metal–oxygen interaction in the quasichemical model framework, Int. J. Miner. Metall. Mater., 31(2024), No. 5, pp. 988-1002. https://doi.org/10.1007/s12613-023-2766-7

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Yong-Min Choand Youn-Bae Kang, Thermodynamic model for deoxidation of liquid steel considering strong metal–oxygen interaction in the quasichemical model framework, Int. J. Miner. Metall. Mater., 31(2024), No. 5, pp. 988-1002. https://doi.org/10.1007/s12613-023-2766-7

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研究论文

准化学模型框架下考虑强金属–氧相互作用的钢液脱氧热力学模型

Yong-Min Cho^{1, 2},
Youn-Bae Kang^{1, 3,}

1)
Graduate Institute of Ferrous and Eco Materials Technology, Pohang University of Science and Technology, Pohang, Kyungbuk, 37673, Rep. of Korea
2)
N.EX.T Hub, POSCO Holdings, Pohang, Kyungbuk, 37673, Republic of Korea
3)
Department of Materials Science and Engineering, Pohang University of Science and Technology, Pohang, Kyungbuk, 37673, Rep. of Korea

通讯作者:
Youn-Bae Kang E-mail: ybkang@postech.ac.kr

中文摘要

本文建立了一个描述钢液脱氧平衡的热力学模型。该模型提供了钢液中溶质活度系数的显式形式，初步消除了求解脱氧平衡时对内部吉布斯能最小化的要求。在脱氧平衡计算与计算密集型方法(如计算流体动力学)耦合时，消除内部吉布斯能量最小化是特别有利的。该模型通过将活度系数的显式形式直接嵌入到计算代码中，实现了高效的计算。提出的热力学模型是利用准化学方法建立的，其中有两个关键近似：金属元素(铁和氧化金属)的随机混合和金属和氧作为近邻的强非随机配对。通过这些近似，准化学方法得到了溶质活度系数作为组成和温度的显式函数，而不需要最小化内部吉布斯能或单独程序的耦合。该模型成功地应用于各种元素(Al、B、C、Ca、Ce、Cr、La、Mg、Mn、Nb、Si、Ti、V、Zr)的脱氧平衡计算。还讨论了由这些假设引起的模型的局限性。

关键词:

Research Article

Thermodynamic model for deoxidation of liquid steel considering strong metal–oxygen interaction in the quasichemical model framework

Yong-Min Cho^{1, 2} and
Youn-Bae Kang^{1, 3,}

+ Author Affiliations

Abstract

Abstract

Herein, a thermodynamic model aimed at describing deoxidation equilibria in liquid steel was developed. The model provides explicit forms of the activity coefficient of solutes in liquid steel, eliminating the need for the minimization of internal Gibbs energy preliminarily when solving deoxidation equilibria. The elimination of internal Gibbs energy minimization is particularly advantageous during the coupling of deoxidation equilibrium calculations with computationally intensive approaches, such as computational fluid dynamics. The model enables efficient calculations through direct embedment of the explicit forms of activity coefficient in the computing code. The proposed thermodynamic model was developed using a quasichemical approach with two key approximations: random mixing of metallic elements (Fe and oxidizing metal) and strong nonrandom pairing of metal and oxygen as nearest neighbors. Through these approximations, the quasichemical approach yielded the activity coefficients of solutes as explicit functions of composition and temperature without requiring the minimization of internal Gibbs energy or the coupling of separate programs. The model was successfully applied in the calculation of deoxidation equilibria of various elements (Al, B, C, Ca, Ce, Cr, La, Mg, Mn, Nb, Si, Ti, V, and Zr). The limitations of the model arising from these assumptions were also discussed.
- deoxidation equilibria;
- thermodynamics;
- quasichemical approach;
- computational fluid dynamics

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References(108)

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