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 Pt$_2$FeNi, Pt$_2$FeCu, and W$_2$FeB$_2$. We suggest these materials to be a good platform for further investigations in the search of novel rare-earth free permanent magnets.
Magnetization reversal in permanent magnets occurs by the nucleation and expansion of reversed domains. Micromagnetic theory offers the possibility to localize the spots within the complex structure of the magnet where magnetization reversal starts. We compute maps of the local nucleation field in a Nd2Fe14B permanent magnet using a model order reduction approach. Considering thermal fluctuations in numerical micromagnetics we can also quantify the reduction of the coercive field due to thermal activation. However, the major reduction of the coercive field is caused by the soft magnetic grain …
The development of permanent magnets containing less or no rare-earth elements is linked to profound knowledge of the coercivity mechanism. Prerequisites for a promising permanent magnet material are a high spontaneous magnetization and a sufficiently high magnetic anisotropy. In addition to the intrinsic magnetic properties the microstructure of the magnet plays a significant role in establishing coercivity. The influence of the microstructure on coercivity, remanence, and energy density product can be understood by {using} micromagnetic simulations. With advances in computer hardware and num…
This study focuses on the potential of permanent magnets as thermoelectric converters. It is found that a SmCo$_5$-type magnet exhibits the large anomalous Ettingshausen effect (AEE) at room temperature and that its charge-to-heat current conversion coefficient is more than one order of magnitude greater than that of typical ferromagnetic metals. The large AEE is an exclusive feature of the SmCo$_5$-type magnet among various permanent magnets in practical use, which is independent of the conventional performance of magnets based on static magnetic properties. The experimental results show that…
Multiscale simulation is a key research tool for the quest for new permanent magnets. Starting with first principles methods, a sequence of simulation methods can be applied to calculate the maximum possible coercive field and expected energy density product of a magnet made from a novel magnetic material composition. Fe-rich magnetic phases suitable for permanent magnets can be found by adaptive genetic algorithms. The intrinsic properties computed by ab initio simulations are used as input for micromagnetic simulations of the hysteresis properties of permanent magnets with realistic structur…
We propose a new efficient permanent magnet, SmCoNiFe3, that is a breakthrough development of the well-known SmCo5 prototype. More modern neodymium magnets of the Nd-Fe-B type have an advantage over SmCo5 because of their greater maximum energy products due to their iron-rich stoichiometry. Our new magnet, however, removes most of this disadvantage of SmCo5 while preserving its superior high-temperature efficiency over the neodymium magnets.
We propose a new concept of magnetic focusing for targeting and accumulation of functionalized superparamagnetic nanoparticles in living organs through composite configurations of different permanent magnets. The proposed setups fulfill two fundamental requirements for in vivo experiments: 1) reduced size of the magnets to best focusing on small areas representing the targeted organs of mice and rats and 2) maximization of the magnetic driving force acting on the magnetic nanoparticles dispersed in blood. To this aim, several configurations of permanent magnets organized with different degrees…
The coercive field of permanent magnets decays with temperature. At non-zero temperature the system can overcome a finite energy barrier through thermal fluctuations. Using finite element micromagnetic simulations, we quantify this effect, which reduces coercivity in addition to the decrease of the coercive field associated with the temperature dependence of the anisotropy field, and validate the method through comparison with existing experimental data.
Based on high-throughput density functional theory calculations, we investigated the effects of light interstitial H, B, C, and N atoms on the magnetic properties of cubic Heusler alloys, with the aim to design new rare-earth free permanent magnets. It is observed that the interstitial atoms induce significant tetragonal distortions, leading to 32 candidates with large ($>$ 0.4 MJ/m$^3$) uniaxial magneto-crystalline anisotropy energies (MAEs) and 10 cases with large in-plane MAEs. Detailed analysis following the the perturbation theory and chemical bonding reveals the strong MAE originates fro…
The coercive field of permanent magnets decreases with increasing grain size. The grain size dependence of coercivity is explained by a size dependent demagnetizing factor. In Dy free Nd$_2$Fe$_{14}$B magnets the size dependent demagnetizing factor ranges from 0.2 for a grain size of 55 nm to 1.22 for a grain size of 8300 nm. The comparison of experimental data with micromagnetic simulations suggests that the grain size dependence of the coercive field in hard magnets is due to the non-uniform magnetostatic field in polyhedral grains.
We present a data set of calculated Curie temperatures for the main-phase compounds of rare-earth permanent magnets. We employ ab initio electronic structure calculations for the itinerant ferromagnetism and an effective spin model for the finite-temperature magnetism. Curie temperatures are derived on the basis of a classical Heisenberg model mapped via Liechtenstein's formula for atomic-pair-wise exchange couplings. Relative trends with respect to the species of rare-earth elements in calculated Curie temperatures for R2Fe14B are in agreement with experimental trends. Quantitative comparison…
Prospects for light-rare-earth-based permanent magnet compound R$_{2}$Fe$_{14}$B (R=La$_{1-x}$Ce$_{x}$ with $0 \le x\le 1$) are inspected from first principles referring to the latest experimental data. Ce-rich 2:14:1 compounds come with good structure stability, reasonably good combination of magnetization and magnetic anisotropy, while a drawback lies in the low Curie temperature that is only 120~K above the room temperature at the Ce$_2$Fe$_{14}$B limit. Best compromise is inspected on the basis of ab initio data for (La$_{1-x}$Ce$_{x}$)$_2$Fe$_{14}$B referring to the magnetic properties of…
A classical spin model derived ab initio for rare-earth-based permanent magnet compounds is presented. Our target compound, NdFe$_{12}$N, is a material that goes beyond today's champion magnet compound Nd$_{2}$Fe$_{14}$B in its intrinsic magnetic properties with a simpler crystal structure. Calculated temperature dependence of the magnetization and the anisotropy field agree with the latest experimental results in the leading order. Having put the realistic observables under our numerical control, we propose that engineering $5d$-electron-mediated indirect exchange coupling between $4f$-electr…
In this paper we perform the detailed numerical analysis of remagnetization processes in nanocomposite magnetic materials consisting of magnetically hard grains (i.e. grains made of a material with a high magnetocrystalline anisotropy) embedded into a magnetically soft phase. Such materials are widely used for the production of permanent magnets, because they combine the high remanence with the large coercivity. We perform simulations of nanocomposites with Sr-ferrite as the hard phase and Fe or Ni as the soft phase, concentrating our efforts on analyzing the effects of ({\it i}) the imperfect…
The anomalous Ettingshausen effect (AEE) in SmCo$_5$-type permanent magnets has been investigated in the high-temperature range from room temperature to around 600 K. The anomalous Ettingshausen coefficient of the SmCo$_5$ and (SmGd)Co$_5$ magnets monotonically increases with increasing the temperature and shows the similar temperature dependence, while the coefficient of SmCo$_5$ is slightly larger than that of (SmGd)Co$_5$ at high temperatures. The dimensionless figure of merit for AEE in SmCo$_5$ at high temperatures is much greater than the previous record obtained for the anomalous Nernst…
We examine the anisotropic properties of the exchange stiffness constant, $\mathcal{A}$, for rare-earth permanent magnet, Nd$_2$Fe$_{14}$B, by connecting analyses with two different scales of length, i.e., Monte Carlo (MC) method with an atomistic spin model and Landau-Lifshitz-Gilbert (LLG) equation with a continuous magnetic model. The atomistic MC simulations are performed on the spin model of Nd$_2$Fe$_{14}$B constructed from ab-initio calculations, and the LLG micromagnetics simulations are performed with the parameters obtained by the MC simulations. We clarify that the amplitude and the…
This paper describes the open Novamag database that has been developed for the design of novel Rare-Earth free/lean permanent magnets. The database software technologies, its friendly graphical user interface, advanced search tools and available data are explained in detail. Following the philosophy and standards of Materials Genome Initiative, it contains significant results of novel magnetic phases with high magnetocrystalline anisotropy obtained by three computational high-throughput screening approaches based on a crystal structure prediction method using an Adaptive Genetic Algorithm, tet…
Hot deformation process is one of the primary methods to produce anisotropic rare earth permanent magnets. Firstly, rapidly quenched powder flakes with nanocrystal structure are condensed into the full dense isotropic precursors by hot pressing process. And then, the prepared isotropic precursors are hot deformed to produce high-anisotropy uniaxial bulk rare earth permanent magnets, in which the highly textured structure is obtained in the hot plastic deformation process. The obtained hot-deformed magnets possess many advantages, such as near net-shape, outstanding corrosion resistance and ult…
Computational design of more efficient rare earth/transition metal (RE-TM) permanent magnets requires accurately calculating the magnetocrystalline anisotropy (MCA) at finite temperature, since this property places an upper bound on the coercivity. Here, we present a first-principles methodology to calculate the MCA of RE-TM magnets which fully accounts for the effects of temperature on the underlying electrons. The itinerant electron TM magnetism is described within the disordered local moment picture, and the localized RE-4f magnetism is described within crystal field theory. We use our mode…
Accurate simulations of isotropic permanent magnets require to take the magnetization process into account and consider the anisotropic, nonlinear, and hysteretic material behaviour near the saturation configuration. An efficient method for the solution of the magnetostatic Maxwell equations including the description of isotropic permanent magnets is presented. The algorithm can easily be implemented on top of existing finite element methods and does not require a full characterization of the hysteresis of the magnetic material. Strayfield measurements of an isotropic permanent magnet and simu…
Topology optimization offers great opportunities to design permanent magnetic systems that have specific external field characteristics. Additive manufacturing of polymer bonded magnets with an end-user 3D printer can be used to manufacture permanent magnets with structures that have been difficult or impossible to manufacture previously. This work combines these two powerful methods to design and manufacture permanent magnetic system with specific properties. The topology optimization framework is simple, fast, and accurate. It can be also used for reverse engineering of permanent magnets in …
The coercive field and angular dependence of the coercive field of single-grain Nd$_{2}$Fe$_{14}$B permanent magnets are computed using finite element micromagnetics. It is shown that the thickness of surface defects plays a critical role in determining the reversal process. For small defect thicknesses reversal is heavily driven by nucleation, whereas with increasing defect thickness domain wall de-pinning becomes more important. This change results in an observable shift between two well-known behavioral models. A similar trend is observed in experimental measurements of bulk samples, where …
Temperature-dependent magnetic properties of Nd$_2$Fe$_{14}$B permanent magnets, i.e., saturation magnetization $M_\text{s}(T)$, effective magnetic anisotropy constants $K_i^\text{eff}(T)$ ($i=1,2,3$), domain wall width $δ_w(T)$, and exchange stiffness constant $A_\text{e}(T)$, are calculated by using \textit{ab-initio} informed atomistic spin model simulations. We construct the atomistic spin model Hamiltonian for Nd$_2$Fe$_{14}$B by using the Heisenberg exchange of Fe$-$Fe and Fe$-$Nd atomic pairs, the uniaxial single-ion anisotropy of Fe atoms, and the crystal-field energy of Nd ions which …
We quantify and explain the effects of both anti-phase boundaries and twin defects in as-transformed $τ$-MnAl by carrying out micromagnetic simulations based closely on the results of microstructural characterization. We demonstrate that magnetic domain walls nucleate readily at anti-phase boundaries and are strongly pinned by them, due to anti-ferromagnetic coupling. Likewise, twin boundaries reduce the external field required to nucleate domain walls and provide strong pinning potentials, with the pinning strength dependent on the twinning angle. The relative strengths of the known twin defe…
Pinning-type magnets maintaining high coercivity, i.e. the ability to sustain magnetization, at high temperature are at the core of thriving clean-energy technologies. Among these, Sm2Co17-based magnets are excellent candidates owing to their high-temperature stability. However, despite decades of efforts to optimize the intragranular microstructure, the coercivity currently only reaches 20~30% of the theoretical limits. Here, the roles of the grain-interior nanostructure and the grain boundaries in controlling coercivity are disentangled by an emerging magneto-electric approach. Through hydro…
We report on the synthesis of single crystalline and polycrystalline samples of Ce$_{3-x}$Mg$_x$Co$_9$ solid solution ($0\leq x \lesssim 1.4$) and characterization of their structural and magnetic properties. The crystal structure remains rhombohedral in the whole composition range and Mg partially replaces Ce in the 6\textit{c} site of the CeCo$_3$ structure. Ferromagnetism is induced by Mg substitutions starting as low as $x=0.18$ and reaching a Curie temperature as high as $450$\,K for $x=1.35$. Measurements on single crystals with $x=1.34$ and $T_\textrm{C}=440$\,K indicate an axial magnet…
Superconductors with persistent zero-resistance currents serve as permanent magnets for high-field applications requiring a strong and stable magnetic field, such as magnetic resonance imaging (MRI). The recent global helium shortage has quickened research into high-temperature superconductors (HTSs) materials that can be used without conventional liquid-helium cooling to 4.2 K. Herein, we demonstrate that 40-K-class metallic HTS magnesium diboride (MgB2) makes an excellent permanent bulk magnet, maintaining 3 T at 20 K for 1 week with an extremely high stability (<0.1 ppm/h). The magnetic fie…
The maximum coercivity that can be achieved for a given hard magnetic alloy is estimated by computing the energy barrier for the nucleation of a reversed domain in an idealized microstructure without any structural defects and without any soft magnetic secondary phases. For Sm$_{1-z}$Zr$_z$(Fe$_{1-y}$Co$_y$)$_{12-x}$Ti$_x$ based alloys, which are considered an alternative to Nd$_2$Fe$_{14}$B magnets with lower rare-earth content, the coercive field of a small magnetic cube is reduced to 60 percent of the anisotropy field at room temperature and to 50 percent of the anisotropy field at elevated…
We study magnetic properties of NdFe$_{11}$Ti$X$, where $X$=B, C, N, O, and F, by using the first-principles calculation based on the density functional theory. Its parent compound NdFe$_{11}$Ti has the ThMn$_{12}$ structure, which has the symmetry of space group $I4/mmm$, No. 139. The magnetization increases by doping B, C, N, O, and F at the $2b$ site of the ThMn$_{12}$ structure. The amount of the increase is larger for $X$=N, O, F than for $X$=B, C. On the other hand, the crystal field parameter $\langle r^{2} \rangle A_{0}^{2}$, which controls the axial magnetic anisotropy of the Nd $4f$ …
Nanostructured permanent magnets are gaining increasing interest and importance for applications such as generators and motors. Thermal management is a key concern since performance of permanent magnets decreases with temperature. We investigated the magnetic and thermal transport properties of rare-earth free nanostructured SrFe12O19 magnets produced by the current activated pressure assisted densification. The synthesized magnets have aligned grains such that their magnetic easy axis is perpendicular to their largest surface area to maximize their magnetic performance. The SrFe12O19 magnets …
We demonstrate the use of model order reduction and neural networks for estimating the hysteresis properties of nanocrystalline permanent magnets from microstructure. With a data-driven approach, we learn the demagnetization curve from data-sets created by grain growth and micromagnetic simulations. We show that the granular structure of a magnet can be encoded within a low-dimensional latent space. Latent codes are constructed using a variational autoencoder. The mapping of structure code to hysteresis properties is a multi-target regression problem. We apply deep neural network and use param…
The giant anomalous Hall and Nernst effects in Kagome permanent magnets RCo5
School of Physics & Astronomy and Center for Advanced Quantum Studies, Beijing Normal University（北京师范大学物理与天文学学院及先进量子研究中心）；Key Laboratory of Multiscale Spin Physics (Ministry of Education), Beijing Normal University（北京师范大学多尺度自旋物理教育部重点实验室）
