Abstract
We have investigated the phase stability, magnetic properties, and martensitic transformation thermodynamics/kinetics of the Ni24-xMn18+x+ySn6-y (x, y = 0, 1, 2) system by combining the first-principles calculations and experiments. The calculation results show that the optimized lattice parameters are consistent with the experimental data. Respectively, we obtain the relation equation for the austenite formation energy (Eform-A) and Mn content (XMn): \(E_{{{\text{form - A}}}} {\text{ = }}507.358X_{{{\text{Mn}}}} -{\text{274}}.126\), as well as for the six-layer modulated (6M) martensite formation energy (Eform-6M) and Ni content (XNi): \(E_{{{\text{form - 6M}}}} = - {\text{728}}.484X_{{{\text{Ni}}}} {\text{ + 264}}.374\). The ternary phase diagram of the total magnetic moment was established. The excess Mn will reduce the total magnetic moment of 6M (Mag6M) and non-modulated (NM) (MagNM) martensites, with the following equations relating the total magnetic moment and Mn content: \({\text{Mag}}_{{{\text{6M}}}} = - 15.{\text{905}}X_{{{\text{Mn}}}} {\text{ + 7}}.902\) and \({\text{Mag}}_{{{\text{NM}}}} = - 14.{\text{781}}X_{{{\text{Mn}}}} {\text{ + 7}}.411\), while the effect on austenite is complex. The variation of total magnetic moment is mainly dominated by the Mn atomic magnetic moment. The 3d electrons of MnSn (Mn at Sn sublattice) play an important role in magnetic properties from the perspective of the electronic density of states. Based on the thermodynamics of martensitic transformation, the alloys will likely undergo austenite ↔ 6M ↔ NM transformation sequence. Combining the thermodynamic and kinetic results, the martensitic transformation temperature decreases with x increasing and increases with y increasing. These results are expected to provide reference for predicting the phase stability and magnetic properties of Ni–Mn–Sn alloys.
Graphical abstract
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摘要
我们通过将第一性原理计算和实验相结合的方法,对Ni24-xMn18+x+ySn6-y (x,y=0,1,2) 合金系的相稳定性、磁性能和马氏体相变热/动力学进行了研究。计算结果表明,优化后的晶格参数与实验数据一致。分别得到了奥氏体形成能 (Eform-A) 与Mn含量 (XMn) 之间的关系方程:\(E_{{{\text{form - A}}}} {\text{ = }}507.358X_{{{\text{Mn}}}} {\text{ - 274}}.126\),以及六层调制 (6M) 马氏体形成能 (Eform-6M) 与Ni含量 (XNi) 之间的关系方程:\(E_{{{\text{form - 6M}}}} {\text{ = - 728}}.484X_{{{\text{Ni}}}} {\text{ + 264}}.374\)。并且建立了总磁矩的三元相图。过量的Mn会降低6M马氏体 (Mag6M)和非调制 (NM) 马氏体 (MagNM) 的总磁矩,其关系方程如下:\({\text{Mag}}_{{{\text{6M}}}} = - 15.{\text{905}}X_{{{\text{Mn}}}} {\text{ + 7}}.902\)和\({\text{Mag}}_{{{\text{NM}}}} = - 14.{\text{781}}X_{{{\text{Mn}}}} {\text{ + 7}}.411\),而对奥氏体的影响则较为复杂。总磁矩的变化主要由Mn的原子磁矩主导。从电子态密度的角度来看,MnSn (Mn在Sn亚晶格上) 的3d电子在磁性能方面起着重要作用。基于马氏体相变的热力学,合金很可能经历A↔6M↔NM的相变序列。结合热力学和动力学结果,马氏体相变温度随着x的增加而降低,随着y的增加而升高。这些结果有望为预测Ni-Mn-Sn合金的相稳定性和磁性能提供参考。
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Acknowledgements
This study was financially supported by the National Natural Science Foundation of China (No. 51771044), the Natural Science Foundation of Hebei Province (No. E2019501061), the Performance Subsidy Fund for Key Laboratory of Dielectric and Electrolyte Functional Material Hebei (No. 22567627H), the Fundamental Research Funds for the Central Universities (No. N2223025), 2023 Hebei Provincial doctoral candidate Innovation Ability training funding project (CXZZBS2023165) and the Programme of Introducing Talents of Discipline Innovation to Universities 2.0 (No. BP0719037). Thanks to the support of the Shanxi Supercomputing Center of China, and the calculations for this work were performed on TianHe-2. This project is supported by the China Scholarship Council (CSC).
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Zhang, Y., Bai, J., Guo, KL. et al. Unraveling magnetic properties and martensitic transformation in Mn-rich Ni–Mn–Sn alloys: first-principles calculations and experiments. Rare Met. 43, 1769–1785 (2024). https://doi.org/10.1007/s12598-023-02538-z
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DOI: https://doi.org/10.1007/s12598-023-02538-z