Thermodynamic modeling of multicomponent MX phases (M= Nb,Ti,V; X=C,N) in steel

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-01-02 DOI:10.1016/j.calphad.2024.102795

Aurélie Jacob , Evelyn Sobotka , Erwin Povoden-Karadeniz

引用次数: 0

Abstract

The microstructure and properties of micro-alloyed steels are controlled by small concentrations of the elements Nb, Ti, V. In combination to C and N they form so-called FCC-structured carbonitride phase, producing a miscibility gap with FCC-Fe. In the present work, we review and assessed the available thermodynamic modeling of the MX phases in the framework of applied Calphad to computational thermodynamics and kinetics. Within this work, it was found that binary alloy system such as Fe-Nb, Nb-C and Nb-N as well as ternary M-(C,N) (M standing for metal) needed to be re-optimized in order to get accurate descriptions for multicomponent extensions with relevance for simulations in micro-alloyed steels. The reassessed description is edited in an open-source multi-component thermodynamic database (mc_fe_MX) and used to calculate physical interfacial energy which can be used for predictive precipitation simulation.

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多组分MX相(M= Nb,Ti，V；X=C，N)

微合金钢的组织和性能受微量元素Nb、Ti、v的控制，它们与C和N结合形成所谓的fcc结构碳氮化物相，与FCC-Fe产生混相间隙。在目前的工作中，我们回顾和评估了在calphhad应用于计算热力学和动力学的框架下MX相的可用热力学模型。在这项工作中，发现二元合金体系，如Fe-Nb， Nb-C和Nb-N以及三元合金M-(C，N) （M代表金属）需要重新优化，以便获得与微合金钢模拟相关的多组分扩展的准确描述。重新评估的描述在一个开源的多组分热力学数据库（mc_fe_MX）中进行编辑，并用于计算物理界面能，该界面能可用于预测降水模拟。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Calphad-computer Coupling of Phase Diagrams and Thermochemistry 化学-热力学

CiteScore

4.00

自引率

16.70%

发文量

审稿时长

2.5 months

期刊介绍： The design of industrial processes requires reliable thermodynamic data. CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) aims to promote computational thermodynamics through development of models to represent thermodynamic properties for various phases which permit prediction of properties of multicomponent systems from those of binary and ternary subsystems, critical assessment of data and their incorporation into self-consistent databases, development of software to optimize and derive thermodynamic parameters and the development and use of databanks for calculations to improve understanding of various industrial and technological processes. This work is disseminated through the CALPHAD journal and its annual conference.