论文标题
为能源应用设计磁性mAb相
Designing of Magnetic MAB Phases for Energy Applications
论文作者
论文摘要
基于高通量密度的功能理论计算，我们对稳定的磁性mAb化合物进行了筛选，并预测了永久磁铁和磁静电应用的潜在强磁体。系统评估了热力学，机械和动力学稳定性，从而在凸壳上产生了21种未报告的化合物，考虑到凸壳的耐受性为100 MEV/ATOM，有434个材料具有可稳定性的材料。基于Hume-Rothery规则的分析表明，价电子浓度和大小因子差异在确定稳定性方面至关重要，并且与局部原子键合良好。我们发现了71种化合物，具有超过1.0 mj/m $^3 $的磁晶型各向异性能量的绝对值，单轴各向异性大于0.4 mj/m $^3 $，这是潜在的GAP磁铁。基于磁变形代理，将99种化合物鉴定为具有有趣磁性性能的潜在材料。
Based on high-throughput density functional theory calculations, we performed screening for stable magnetic MAB compounds and predicted potential strong magnets for permanent magnet and magnetocaloric applications. The thermodynamical, mechanical, and dynamical stabilities are systematically evaluated, resulting in 21 unreported compounds on the convex hull, and 434 materials being metastable considering convex hull tolerance to be 100 meV/atom. Analysis based on the Hume-Rothery rules revealed that the valence electron concentration and size factor difference are of significant importance in determining the stability, with good correspondence with the local atomic bonding. We found 71 compounds with the absolute value of magneto-crystalline anisotropy energy above 1.0 MJ/m$^3$ and 23 compounds with a uniaxial anisotropy greater than 0.4 MJ/m$^3$, which are potential gap magnets. Based on the magnetic deformation proxy, 99 compounds were identified as potential materials with interesting magnetocaloric performance.
