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    Phase field modeling of microstructure evolution and magnetic phase transitions in (Hf1−xNbx)Fe2 alloys

    Ye Tao1,2, Jian-Tao Wang1,2,*, Fengxia Hu1,2, and Changfeng Chen3

    • *Contact author: wjt@aphy.iphy.ac.cn

    Phys. Rev. B 114, 074415 – Published 10 August, 2026

    DOI: https://doi.org/10.1103/sjrt-q499

    Abstract

    The (A,B)Fe2-type Laves phase system is widely studied for a magnetochemical phase diagram, negative thermal expansion, and magnetocaloric effect. In this work, we develop a phase field model to theoretically investigate microstructure evolution and magnetic phase transitions in (Hf1−xNbx)Fe2 pseudobinary alloys. Our simulations successfully capture the complex magnetic phase transitions within the system, including ferromagnetic (FM)-to-paramagnetic, ferromagnetic-to-antiferromagnetic (AFM), and antiferromagnetic-to-paramagnetic phase transitions. The phase diagram is obtained by the simulated magnetization-temperature curves and a triple point is identified at approximately x=0.152 and T=313K, which shows excellent agreement with experimental data. Microstructure simulations reveal that the FM state forms a cuboidal-like domain pattern, while the AFM state exhibits a single domain. Moreover, a study of strain effects on Hf0.8Nb0.2Fe2 reveals that compressive strain suppresses the ferromagnetic state, and the FM-AFM phase transition temperature decreases by approximately 27 K per 0.1% increase in compressive strain, which is in accordance with experimental observations. This work provides theoretical insights into the magnetoelastic coupling in Laves phase alloys.

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