Computation-guided design of Ni-Mn-Sn ferromagnetic shape memory alloy with giant magnetocaloric effect and excellent mechanical properties and high working temperature via multi-element doping.
Computation-guided design of Ni-Mn-Sn ferromagnetic shape memory alloy with giant magnetocaloric effect and excellent mechanical properties and high working temperature via multi-element doping.
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通过多元素掺杂计算引导设计具有巨磁热效应、优异机械性能和高工作温度的Ni-Mn-Sn铁磁形状记忆合金。
DOI：
10.1021/acsami.9b08640
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发表时间：
2019-09
影响因子：
9.5
通讯作者：
Xiaohua Tian
中科院分区：
文献类型：
--
作者：
Kun Zhang;Changlong Tan;Wenbin Zhao;Erjun Guo;Xiaohua Tian
Ni-Mn-Sn铁磁形状记忆合金在高效固态制冷领域具有广阔的应用前景。然而，如何在这些材料中同时实现巨磁热效应（MCE）和优异的力学性能以及高温工作一直是巨大的挑战。计算引导的材料设计技术提供了一种有效的方法来设计和识别新的磁热材料，可以同时满足这些要求。在此，提出了一种新的多掺杂策略。首先，我们进行了详细的第一性原理研究，预测了共掺杂6.25at.%的Ni-Mn-Sn自稳磁性材料Cu和6.25 - 12.5at.% Co可以实现磁热材料的多目标优化。结果表明，Ni 42 Co 6 Mn 37 Sn 9 Cu 6 FSMA在高温（~344 K）下表现出较大的磁熵变（34.8 J/kg·K），是目前MCE材料中最大的，其压缩应力和压缩应变（~1072.0 MPa和~11.9%）也是Ni-Mn基MCE材料中最大的。值得注意的是，Co和Cu掺杂的效果不是简单地叠加的，因为它们在居里温度（TC）和马氏体相变温度（TM）中起相反的作用。因此，在一个很窄的窗口内实现它们的效果平衡，将它们的优点联合收割机结合起来是关键的一步。这种多元素掺杂的方法有望扩展到其他磁热材料，以同时增强其多种性能。
Ni-Mn-Sn ferromagnetic shape memory alloys (FSMAs) have promise for application in efficiency solid-state refrigeration. However, the simultaneous achievement of giant magnetocaloric effect (MCE) and excellent mechanical properties and high working temperature in these materials is always the enormous challenges. Computation-guided materials design techniques provide an efficient way to design and identify new magnetocaloric materials that can simultaneously meet these requirements. Herein, a new strategy of multi-doping is presented. Firstly, we conduct a detailed and compre-hensive first-principle study and predict that Ni-Mn-Sn FSMAs with co-doping 6.25 at.% Cu and 6.25 - 12.5 at.% Co can realize the multi-objective optimization of magnetocaloric material. Then confirm it by experiment and we report on Ni42Co6Mn37Sn9Cu6 FSMA exhibiting a large magnetic entropy change (34.8 J/kg·K), of a largest value in the prevalent MCE materials at high temperature (~344 K), and whose compression stress and strain (~1072.0 MPa and ~11.9%) are both the largest among Ni-Mn-based MCE materials. Notably, the effect of Co and Cu doping is not simply stacked because that they play opposite roles in Curie temperature (TC) and martensitic transformation temperature (TM). So, achieving the balance of their effect to combine their merits in a very narrow window is the key step. This approach of multi-element doping holds promises to be extended to other magnetocaloric materials to enhance their multiple properties simultaneously.
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影响因子：
9.4
作者：
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