Phase field simulations of FCC to BCC phase transformation in (Al)CrFeNi medium entropy alloys

Materials Theory Pub Date : 2022-03-07 DOI:10.1186/s41313-021-00034-4

X. J. Zuo, Y. Coutinho, S. Chatterjee, N. Moelans

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引用次数: 6

Abstract

Microstructure simulations for quaternary alloys are still a challenge, although it is of high importance for alloy development. This work presents a Phase field (PF) approach capable of resolving phase transformation in a multicomponent system with a simple and effective way to include the thermodynamic and kinetic information for such a complex system. The microstructure evolution during diffusional transformation between FCC and BCC phase at 700 °C for AlCrFeNi alloys was simulated, accounting for composition dependence and off-diagonal terms in the diffusion tensor. The reliability of the presented PF method is validated by comparing the 1-D simulation results with simulations by Diffusion Module (DICTRA) of Thermo-Calc Software. Additionally, 2-D PF simulations of precipitate growth and Ostwald ripening are performed for different alloy systems, and the coarsening behavior is compared. Results showed that thermodynamic and kinetic information is accurately described in the applied PF method. The simulation results show that the diffusion behavior is influenced evidently by variations in the amounts of the different elements in the system. These findings demonstrate the necessity of applying accurate thermodynamic and kinetic models to fully understand the complex interdiffusion behavior in high and medium entropy alloys.

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(Al)CrFeNi中熵合金FCC到BCC相变的相场模拟

尽管第四系合金的微观组织模拟对合金的发展具有重要意义，但仍然是一个挑战。这项工作提出了一种相场(PF)方法，能够以一种简单有效的方式解决多组分系统中的相变，包括这种复杂系统的热力学和动力学信息。考虑组分依赖和扩散张量中的非对角项，模拟了700℃时AlCrFeNi合金FCC相与BCC相扩散转变过程中的微观组织演变。通过与thermal - calc软件中的扩散模块(Diffusion Module, DICTRA)的一维仿真结果对比，验证了该方法的可靠性。此外，还对不同合金体系的析出相生长和Ostwald成熟进行了二维PF模拟，并对其粗化行为进行了比较。结果表明，该方法能准确地描述材料的热力学和动力学信息。模拟结果表明，系统中不同元素含量的变化对扩散行为有明显的影响。这些发现证明了应用精确的热力学和动力学模型来充分理解高、中熵合金复杂的相互扩散行为的必要性。

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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Materials Theory

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期刊介绍： Journal of Materials Science: Materials Theory publishes all areas of theoretical materials science and related computational methods. The scope covers mechanical, physical and chemical problems in metals and alloys, ceramics, polymers, functional and biological materials at all scales and addresses the structure, synthesis and properties of materials. Proposing novel theoretical concepts, models, and/or mathematical and computational formalisms to advance state-of-the-art technology is critical for submission to the Journal of Materials Science: Materials Theory. The journal highly encourages contributions focusing on data-driven research, materials informatics, and the integration of theory and data analysis as new ways to predict, design, and conceptualize materials behavior.