Accelerated discovery of new magnets in the Heusler alloy family.
Accelerated discovery of new magnets in the Heusler alloy family.
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DOI：
10.1126/sciadv.1602241
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发表时间：
2017-04
期刊：
影响因子：
13.6
通讯作者：
Curtarolo S
中科院分区：
文献类型：
--
作者：
Sanvito S;Oses C;Xue J;Tiwari A;Zic M;Archer T;Tozman P;Venkatesan M;Coey M;Curtarolo S
先进的计算机模拟和数据库访问使新型磁性材料的设计以前所未有的速度。磁性材料是现代技术的基础，从数据存储到能量转换再到非接触式传感。然而，开发一种新的高性能磁体是一个漫长且往往不可预测的过程，目前只有大约20多个磁体用于主流应用。我们描述了一个系统的途径来设计新的磁性材料，这表明了高吞吐量和发现速度。在包含236，115种原型化合物的广泛的Heusler合金电子结构库的基础上，我们过滤了那些显示磁性有序的化合物，并确定它们是否可以在热力学平衡下制造。具体来说，我们对仅由过渡金属制成的金属间Heusler合金进行了全面的稳定性分析。在可能的36，540个原型中，248个是磁性稳定的，但只有20个是磁性的。磁有序温度，TC，估计通过回归校准的实验TC的约60个已知的化合物。作为最后的验证，我们尝试合成一些预测的化合物，并产生了两种新的磁体：Co2MnTi，它显示出非常高的TC与预测完全一致，Mn2PtPd，这是一种反铁磁体。我们的工作为以潜在的高速大规模设计新型磁性材料铺平了道路。
Advanced computer simulations and database access enable the design of novel magnetic materials at an unprecedented speed. Magnetic materials underpin modern technologies, ranging from data storage to energy conversion to contactless sensing. However, the development of a new high-performance magnet is a long and often unpredictable process, and only about two dozen magnets are featured in mainstream applications. We describe a systematic pathway to the design of novel magnetic materials, which demonstrates a high throughput and discovery speed. On the basis of an extensive electronic structure library of Heusler alloys containing 236,115 prototypical compounds, we filtered those displaying magnetic order and established whether they can be fabricated at thermodynamic equilibrium. Specifically, we carried out a full stability analysis of intermetallic Heusler alloys made only of transition metals. Among the possible 36,540 prototypes, 248 were thermodynamically stable but only 20 were magnetic. The magnetic ordering temperature, TC, was estimated by a regression calibrated on the experimental TC of about 60 known compounds. As a final validation, we attempted the synthesis of a few of the predicted compounds and produced two new magnets: Co2MnTi, which displays a remarkably high TC in perfect agreement with the predictions, and Mn2PtPd, which is an antiferromagnet. Our work paves the way for large-scale design of novel magnetic materials at potentially high speed.