High-throughput and data-mining approach to predict new rare-earth free permanent magnets

Abstract

We present an application of a high-throughput search of new rare-earth free permanent magnets focusing on 3d-5d transition metal compounds. The search involved a part of the ICSD database (international crystallographic structural database), together with tailored search criteria and electronic structure calculations of magnetic properties. Our results suggest that it possible to find candidates for rare-earth free permanent magnets using a data-mining/data-filtering approach. The most promising candidates identified here are Pt2FeNi, Pt2FeCu, and W2FeB2. We suggest these materials to be a good platform for further investigations in the search of novel rare-earth free permanent magnets. arXiv:1910.00548v1 [cond-mat.mtrl-sci]

Artificial Intelligence—Engineering Magnetic Materials: Current Status and a Brief Perspective

“…In a complementary way, along the same high-throughput line, the search of RE-free PMs has also been executed based on the combination of the Inorganic Crystal Structure Database with data mining/filtering. Applying boundary conditions considering, but not limited to, 3D and 5D elements, the magnetic moment per unit cell >0.5 µ B /f.u., and compounds with hexagonal and tetragonal crystalline structures, Pt 2 FeNi, Pt 2 FeCu, and W 2 FeB 2 have been proposed, as illustrated in Figure 2, as suitable phases to be further explored experimentally [16]. In the space of soft magnetic materials, where efforts are focused toward the minimization of magnetic losses [17], it is surprising that activities have been concentrated on amorphous and nanocrystalline alloys since, by volume, major market utilization occurs with Fe-Si (e.g., industrial motors, generators, transformers), Fe-Ni (e.g., shielding), and Fe-Co-V (e.g., aerospace) (macro)crystalline alloys.…”

Efficient determination of the true magnetic structure in a high-throughput ab initio screening: the MDMC method

“…Out of many applications so far I choose those related to the high-throughput screening of magnetic materials. That is the primary interest lies in defining the magnetic ground-state structure and estimating magnetic order-disorder temperatures [9][10][11][12][13].…”

“…In this case the introduced here method acts just like an extended MC simulation, where each MC step contains in itself a standard DFT run. I notice that the zero K case is of special importance to standard high-throughput screenings of new hard magnets [13]. It is currently a custom in such studies to choose the magnetic state of considered systems according to the literature or, in case such information is not available, to presume the ferromagnetic state [13].…”

“…In recent theoretical and experimental searches these properties were extensively studied [9][10][11][12]. Many recent high-throughput approaches are * Corresponding author, olga.vekilova@mmk.su.se designed in a way that during the first step an initial screening of the compounds with a proper total magnetic moment and magnetic ordering is done and then a more accurate and time-consuming study of magnetic anisotropy and T C is performed [13]. That is why it is important to have a method suitable for high-throughput studies, which is able to determine the true magnetic structure and estimate the magnetic transition temperature with minimal efforts.…”

Synergistic computational and experimental discovery of novel magnetic materials

“…[15][16][17] Worldwide computational and experimental efforts exist to accelerate the development of new rare-earth-free magnetic compounds. 15,[18][19][20][21] The approach we describe for the discovery of new magnetic materials uniquely combines experiment, an adaptive genetic algorithm (AGA), and an electronic-structure method using densityfunctional theory (DFT) as schematically illustrated in the flowchart, Fig. 1.…”