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Register a new userOptimal uni-axial ferromagnetism in (La,Ce)$_2$Fe$_{14}$B for permanent magnets
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Prospects for light-rare-earth-based permanent magnet compound R$_{2}$Fe$_{14}$B (R=La$_{1-x}$Ce$_{x}$ with $0 le xle 1$) 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 the champion magnet compound Nd$_{2}$Fe$_{14}$B and prerequisite conditions imposed by practical utility.
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We propose a data-assimilation method for evaluating the finite-temperature magnetization of a permanent magnet over a high-dimensional composition space. Based on a general framework for constructing a predictor from two data sets including missing values, a practical scheme for magnetic materials is formulated in which a small number of experimental data in limited composition space are integrated with a larger number of first-principles calculation data. We apply the scheme to (Nd$_{1-alpha-beta-gamma}$Pr$_{alpha}$La$_{beta}$Ce$_{gamma}$)$_{2}$(Fe$_{1-delta-zeta}$Co$_{delta}$Ni$_{zeta}$)$_{14}$B. The magnetization in the whole $(alpha, beta, gamma, delta, zeta)$ space at arbitrary temperature is obtained. It is shown that the Co doping does not enhance the magnetization at low temperatures, whereas the magnetization increases with increasing $delta$ above 320 K.
The electronic structure and magnetic properties of the strongly correlated material La$_2$O$_3$Fe$_2$Se$_2$ are studied by using both the density function theory plus $U$ (DFT+$U$) method and the DFT plus Gutzwiller (DFT+G) variational method. The ground-state magnetic structure of this material obtained with DFT+$U$ is consistent with recent experiments, but its band gap is significantly overestimated by DFT+$U$, even with a small Hubbard $U$ value. In contrast, the DFT+G method yields a band gap of 0.1 - 0.2 eV, in excellent agreement with experiment. Detailed analysis shows that the electronic and magnetic properties of of La$_2$O$_3$Fe$_2$Se$_2$ are strongly affected by charge and spin fluctuations which are missing in the DFT+$U$ method.
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 temperature (473K). This decrease of the coercive field is caused by misorientation, demagnetizing fields and thermal fluctuations.
The crystal structure of Lanthanum Cerium Oxide (La$_2$Ce$_2$O$_7$) is investigated using textit{ab initio} density functional theory (DFT) calculations. The relative stability of fluorite- and pyrochlore-like structures is studied through comparison of their formation energies. These formation energies show the pyrochlore structure to be favored over the fluorite structure, apparently contradicting the conclusions based on experimental neutron and X-ray diffraction (XRD). By calculating and comparing XRD spectra for a set of differently ordered and random structures, we show that the pyrochlore structure is consistent with diffraction experiments. For these reasons, we suggest the pyrochlore structure as the ground state crystal structure for La$_2$Ce$_2$O$_7$. %we show that among the structures considered in this work, the pyrochlore geometry is clearly favorable over the disordered fluorite geometry.
Results of dc magnetization study are presented showing interesting thermomagnetic history effects across the antiferromagnetic to ferromagnetic transition in Ce(Fe$_{0.96}$Al$_{0.04})_2$. Specifically, we observe (i)ZFC/FC irreversibility rising with increasing field; (ii) virgin curve lying outside the envelope M-H curve. We argue that these effects are quite different from the characteristics seen in spin-glasses or in hard ferromagnets; they can be understood as metastabilities associated with a first order magnetic phase transition.
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