Thermodynamic assessment of the LiFBaF2 ZrF4 system

IF 2.8 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Fluid Phase Equilibria Pub Date : 2024-06-06 DOI:10.1016/j.fluid.2024.114147

Thomas Dumaire , Luuk Groot , Nynke M. Schakenraad , Ondrej Beneš , Rudy J.M. Konings , Anna L. Smith

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引用次数: 0

Abstract

Lithium-based fluoride salts are one of the leading options as fuel matrix in Molten Salt Reactors. The understanding of their thermodynamic behavior, e.g. chemical stability, activity, as well as heat transfer properties, in the reactor’s environment is crucial for the safety assessment. In this work, the chemical equilibria of lithium fluoride with two important fission products dissolved in the salt matrix, namely barium fluoride and zirconium fluoride, are considered. The phase diagrams of the binary systems

and

, as well as the ternary system

are assessed by the CALPHAD (CALculation of PHase Diagram) method using the quasichemical model in the quadruplet approximation for the liquid solution. These models are based on literature and new experimental data, and provide a good overview of the stability of intermediate compounds formed in the various systems and of the liquid solution.

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LiF BaF2 ZrF4 系统的热力学评估

锂基氟化物盐是熔盐反应堆燃料基质的主要选择之一。了解它们在反应堆环境中的热力学行为，如化学稳定性、活性以及传热特性，对于安全评估至关重要。本研究考虑了氟化锂与溶解在盐基质中的两种重要裂变产物（即氟化钡和氟化锆）的化学平衡。通过 CALPHAD（CALculation of PHase Diagram，相图计算）方法，使用液态溶液四元近似的准化学模型，评估了二元体系、三元体系和四元体系的相图。这些模型以文献和新的实验数据为基础，很好地概括了各种体系中形成的中间化合物以及液态溶液的稳定性。

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

Fluid Phase Equilibria 工程技术-工程：化工

CiteScore

5.30

自引率

15.40%

发文量

223

审稿时长

53 days

期刊介绍： Fluid Phase Equilibria publishes high-quality papers dealing with experimental, theoretical, and applied research related to equilibrium and transport properties of fluids, solids, and interfaces. Subjects of interest include physical/phase and chemical equilibria; equilibrium and nonequilibrium thermophysical properties; fundamental thermodynamic relations; and stability. The systems central to the journal include pure substances and mixtures of organic and inorganic materials, including polymers, biochemicals, and surfactants with sufficient characterization of composition and purity for the results to be reproduced. Alloys are of interest only when thermodynamic studies are included, purely material studies will not be considered. In all cases, authors are expected to provide physical or chemical interpretations of the results. Experimental research can include measurements under all conditions of temperature, pressure, and composition, including critical and supercritical. Measurements are to be associated with systems and conditions of fundamental or applied interest, and may not be only a collection of routine data, such as physical property or solubility measurements at limited pressures and temperatures close to ambient, or surfactant studies focussed strictly on micellisation or micelle structure. Papers reporting common data must be accompanied by new physical insights and/or contemporary or new theory or techniques.