Ondřej Zobač , David Novák , Jana Pavlů , Martin Friák , Aleš Kroupa
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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 Fe1.042Se (β) phase in the temperature range of 25–777 °C and on the published proposed experimental phase diagrams. The formation enthalpies of Fe1.042Se (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.
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.
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