Bridging the gap between atomic scale and thermodynamics for structurally complex multiphase multi-element systems: Metallic borides in Al-based metal–matrix composites as a case study

IF 1.9 3区 材料科学 Q4 CHEMISTRY, PHYSICAL Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-09-04 DOI:10.1016/j.calphad.2024.102730
R. Besson, L. Thuinet
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Abstract

Intense researches on new kinds of materials, especially those with marked multi-principal-element character, currently give rise to all-intricate multiphase environments, for which reliably predicting structure and stability becomes extremely difficult to achieve with macroscopic phenomenological modellings. The purpose of this work is to demonstrate how this issue can be overcome by sticking down to the atomic scale, through ab initio-based thermodynamics within the Independent-Point-Defect Approximation (IPDA), which offers an efficient framework to investigate systems involving various chemistries and crystallographies. As a case study of significant intricacy, we consider ternary AlBTi viewed as an approximant for Al-based alloys reinforced with TiB2 particles and including AlB2 and Al3Ti additional compounds. Firstly, our IPDA investigations reveal unexpected discrepancies among neighbouring metallic borides, and predict point defect structures at odds with earlier pictures commonly employed hitherto, which suggests that many complex compounds may suffer from inadequate phenomenological modellings. Furthermore, we show that far-reaching conclusions on phase stability can be drawn only if the scope of analysis is broadened up to encompass global multiphase IPDA-based thermodynamics, a task which constitutes the core and the methodological originality of this work. Our approach thus provides reliable arguments to interpret the occurrence of various kinds of poorly known compounds, as illustrated by the controversial behaviour of Al3Ti and AlB2 in TiB2-reinforced Al-based composites. Finally, our work allows to conclude that the robust and handsome IPDA approach can be extended to highly intricate multiphase situations, e.g. to investigate other classes of multiphase multi-principal-element materials, which due to the presence of complex crystal structures can hardly be explored by alternative methods.

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缩小结构复杂的多相多元素系统的原子尺度与热力学之间的差距:铝基金属基复合材料中的金属硼化物案例研究
对新型材料的深入研究,特别是对那些具有明显多主元素特征的材料的研究,目前会产生错综复杂的多相环境,对于这种环境,用宏观现象学模型来可靠地预测其结构和稳定性变得极为困难。这项工作的目的是证明如何通过基于独立点缺陷近似(IPDA)的原子尺度热力学来克服这一问题,IPDA 为研究涉及各种化学性质和晶体学的系统提供了一个高效的框架。作为一项错综复杂的案例研究,我们将三元 AlBTi 视为使用 TiB2 粒子增强的铝基合金的近似值,其中包括 AlB2 和 Al3Ti 附加化合物。首先,我们的 IPDA 研究揭示了相邻金属硼化物之间意想不到的差异,并预测了与迄今为止通常采用的早期图片不一致的点缺陷结构,这表明许多复杂的化合物可能存在现象建模不足的问题。此外,我们还表明,只有将分析范围扩大到基于 IPDA 的全局多相热力学,才能就相稳定性得出意义深远的结论。因此,我们的方法为解释各种鲜为人知的化合物的出现提供了可靠的论据,TiB2 增强铝基复合材料中 Al3Ti 和 AlB2 的有争议的行为就说明了这一点。最后,我们的工作可以得出这样的结论:坚固耐用的 IPDA 方法可以扩展到高度复杂的多相情况,例如研究其他类别的多相多主元素材料,由于存在复杂的晶体结构,这些材料很难通过其他方法进行研究。
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来源期刊
CiteScore
4.00
自引率
16.70%
发文量
94
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.
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