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Thermodynamic Analysis of the Fe-Cr-B Ternary System

机译：Fe-Cr-B三元体系的热力学分析

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摘要

A thermodynamic analysis of the Fe-Cr-B ternary system was carried out to clarify the complex phase equilibria between several types of borides and solution phases. To satisfy the lack of experimental information on thermodynamic properties for this ternary system, a first-principles method was applied to evaluate the enthalpies of formation of binary Cr-boride phases. The calculated enthalpy of formation of CrB_2 agreed well with the experimental value. However, the first-principles calculations suggested that the CrB phase is more stable in the ground state than previously thought. Variations of the formation enthalpies of Fe_2B (I4/mcm) and CrB (Cmcm) with dissolving Cr and Fe were also evaluated for superstructures constructed by modifying the stack of atoms along a given direction of the parent lattice structures. The thermodynamic parameters of the Fe-Cr-B ternary system were optimized with the CALPHAD technique using these calculated thermodynamic properties along with available experimental information on phase equilibria and some thermodynamic data. We found that the evaluated parameters reasonably reproduced the experimental data on the isothermal sections, the pseudo-binary section, and the liquidus projection in the Fe-rich region.
机译：对Fe-Cr-B三元体系进行了热力学分析，以阐明几种类型的硼化物和固溶相之间的复杂相平衡。为了满足有关该三元体系热力学性质的实验信息的缺乏，采用第一原理方法评估了二元Cr-硼化物相的形成焓。计算得出的CrB_2生成焓与实验值吻合良好。但是，第一性原理计算表明，CrB相在基态下比以前认为的更稳定。还评估了通过沿母体晶格结构的给定方向修改原子堆栈而构造的超结构的Fe_2B（I4 / mcm）和CrB（Cmcm）的形成焓随Cr和Fe的溶解而变化的情况。 Fe-Cr-B三元系的热力学参数通过CALPHAD技术进行了优化，使用这些计算出的热力学性质以及有关相平衡的实验信息和一些热力学数据进行了优化。我们发现，评估的参数合理地再现了富铁区域中的等温截面，伪二元截面和液相线投影的实验数据。

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