Experimental investigation and thermodynamic assessment of the Ti-Fe-Hf system

IF 2.2 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2026-09-01 Epub Date: 2026-08-31 DOI:10.1016/j.calphad.2026.102989

Lideng Ye, Wenqing Zhao, Yaodong Yang, Boyan Jiang, Ligang Zhang, Libin Liu

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引用次数: 0

Abstract

As an important constituent in titanium alloys, the Ti-Fe-Hf system currently lacks an accurate thermodynamic database. In this study, selected phase equilibria of the Ti-Fe-Hf system at 800 °C and 1000 °C were experimentally re-investigated through electron probe microanalysis (EPMA) and X-ray diffraction (XRD) characterization of equilibrated alloys, revealing the existence of the β(Ti, Hf) phase at 800 °C. Differential scanning calorimetry (DSC) was employed to measure the heat flow curves of the alloys, from which a vertical section of Ti80Fe20-Hf80Fe20 was investigated. First-principles calculations were performed to determine the end-member formation enthalpies of the intermetallic compounds in the Ti-Fe-Hf system. By integrating the experimental and calculated results, a self-consistent thermodynamic description of the Ti-Fe-Hf system was established using the CALPHAD method. The optimized thermodynamic parameters are in good agreement with the experimental data and accurately reproduce the phase equilibria.

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Ti-Fe-Hf体系的实验研究与热力学评价

作为钛合金的重要组成部分，Ti-Fe-Hf体系目前缺乏精确的热力学数据库。在本研究中，通过电子探针微分析（EPMA）和x射线衍射（XRD）对平衡合金在800 °C和1000 °C时选定的Ti- fe -Hf体系的相平衡进行了实验研究，发现在800 °C时存在β(Ti, Hf)相。采用差示扫描量热法（DSC）测量了合金的热流曲线，并对Ti80Fe20-Hf80Fe20的纵剖面进行了研究。用第一性原理计算确定了Ti-Fe-Hf体系中金属间化合物的端元生成焓。结合实验结果和计算结果，利用CALPHAD方法建立了Ti-Fe-Hf体系的自洽热力学描述。优化后的热力学参数与实验数据吻合较好，能较准确地再现相平衡。

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.