Thermodynamic study of binary phase diagram iron-selenium

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-12-05 DOI:10.1016/j.calphad.2024.102774

Ondřej Zobač , David Novák , Jana Pavlů , Martin Friák , Aleš Kroupa

引用次数: 0

Abstract

The binary phase diagram of the Fe-Se system was modeled by the thermodynamic CALPHAD approach for the first time. The thermodynamic description of this system was mainly based on the available experimental isobaric molar heat capacity of the Fe_1.042Se (β) phase in the temperature range of 25–777 °C and on the published proposed experimental phase diagrams. The formation enthalpies of Fe_1.042Se (β), Fe₇Se₈, Fe₃Se₄, FeSe (δ) and FeSe₂ phases at 25 °C were also implemented into the phase diagram modeling. Magnetic properties and formation energy of the Fe₃Se₄ (γ) phase were theoretically calculated by ab initio methods and implemented in the assessment.

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铁-硒二元相图的热力学研究

首次采用热力学CALPHAD方法建立了Fe-Se体系的二元相图。该体系的热力学描述主要基于25 ~ 777℃范围内Fe1.042Se （β）相的等压摩尔热容和已发表的实验相图。Fe1.042Se （β）、Fe7Se8、Fe3Se4、FeSe （δ）和FeSe2相在25℃时的生成焓也被应用到相图建模中。采用从头算方法对Fe3Se4 （γ）相的磁性能和形成能进行了理论计算，并应用于评价中。

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.