Role of typical elements in Nd2Fe14X ( X=B , C, N, O, F)

  title={Role of typical elements in 
, C, N, O, F)},
  author={Yasutomi Tatetsu and Yosuke Harashima and Takashi Miyake and Yoshihiro Gohda},
  journal={Physical Review Materials},
The magnetic properties and structural stability of Nd$_{2}$Fe$_{14}X$ ($X$ = B, C, N, O, F) are theoretically studied by first-principles calculations focusing on the role of $X$. We find that B reduces the magnetic moment (per formula unit) and magnetization (per volume) in Nd$_{2}$Fe$_{14}$B. The crystal-field parameter $A_2^0 \langle r^2 \rangle$ of Nd is not enhanced either, suggesting that B has minor roles in the uniaxial magnetocrystalline anisotropy of Nd. These findings are in… 

Evolutionary search for cobalt-rich compounds in the yttrium-cobalt-boron system

Modern high-performance permanent magnets are made from alloys of rare earth and transition metal elements, and large magnetization is achieved in the alloys with high concentration of transition

Boron cage effects on Nd-Fe-B crystal structure's stability.

It is discovered that unstable substituted structures frequently carry Nd and Fe local structures with two prominent points: low average coordination numbers and fully occupied B neighboring atoms, which are promising to speed up the screening process for the new formable crystal structures.

Spin-wave dispersion and exchange stiffness in Nd2Fe14B and RFe11Ti ( R=Y,Nd,Sm ) from first-principles calculations

We theoretically investigate spin-wave dispersion in rare-earth magnet compounds by using first-principles calculations and a method we call the reciprocal-space algorithm. The value of the

Effect of R-site substitution and the pressure on stability of RFe 12: A first-principles study

We theoretically study the structural stability of RFe 12 with the ThMn 12 structure ( R: rare-earth element, La, Pr, Nd, Sm, Gd, Dy, Ho, Er, Tm, Lu, Y, or Sc, or group-IV element, Zr or Hf) based on

Temperature-dependent magnetocrystalline anisotropy of rare earth/transition metal permanent magnets from first principles: The light RCo5 (R=Y, La-Gd) intermetallics

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

Computational thermodynamics and microstructure simulations to understand the role of grain boundary phase in Nd-Fe-B hard magnets

The CALPHAD method and phase-field method were applied to understand the thermodynamic feature of the grain boundary phase and the microstructural developments in Nd-Fe-B hard magnets to control the coercivity of Nd hard magnets efficiently.

Curie Temperature of Sm2Fe17 and Nd2Fe14B: A First-Principles Study

We calculate intersite magnetic couplings for Sm<sub>2</sub>Fe<sub>17</sub>, Nd<sub>2</sub>Fe<sub>14</sub>, and Nd<sub>2</sub>Fe<sub>14</sub>X (X = B, C, N, O, F) using Liechtenstein’s formula on the

Crystal field coefficients for yttrium analogues of rare-earth/transition-metal magnets using density-functional theory in the projector-augmented wave formalism

  • C. PatrickJ. Staunton
  • Physics, Materials Science
    Journal of physics. Condensed matter : an Institute of Physics journal
  • 2019
A method of calculating crystal field coefficients of rare-earth/transition-metal (RE-TM) magnets within density-functional theory (DFT) is presented, and it is argued that this simple approach may be useful for large-scale computational screening of new magnetic materials.



Nitrogen as the best interstitial dopant among X =B , C, N, O, and F for strong permanent magnet NdFe 11 Ti X : First-principles study

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

R 2 Fe 14 B materials: Intrinsic properties and technological aspects

Magnetic materials research has entered a new and exciting period with the advent of the ternary rare-earth-iron-boron compounds, ${\mathrm{R}}_{2}$${\mathrm{Fe}}_{14}$B. From the fundamental physics

Magnetic anisotropy of R 2 Fe 14 B ( R = Nd , Gd, Y): Density functional calculation by using the linear combination of pseudo-atomic-orbital method

The magnetocrystalline anisotropy energy (MAE) of rare-earth transition-metal intermetallics ${R}_{2}{\text{Fe}}_{14}\text{B}$ ($R=\text{Nd}$, Gd, Y) was calculated by using the linear combination of

Refitted tetrahedral covalent radii for solids

The previous systems of molecular single-, double-, and triple-bond self-consistent, additive covalent radii $R$(AB) $=$ $r$(A) $+$ $r$(B) are now completed with a fit for crystals, where both atoms

Polarized neutron study of the compounds Y2Fe14B and Nd2Fe14B

Outstanding permanent magnet properties were recently observed in a Nd‐Fe‐B compound which was shown to crystallize in a new phase, R2Fe14B. Polarized neutron measurements are reported on Y2Fe14B and

New material for permanent magnets on a base of Nd and Fe (invited)

A new compound composed of Nd, Fe, and a small quantity of B (about 1 wt. %) has been found, which has a tetragonal structure with lattice constants a=0.880 nm and c=1.221 nm. This phase, which has

Monte Carlo analysis for finite-temperature magnetism of Nd 2 Fe 14 B permanent magnet

We investigate the effects of magnetic inhomogeneities and thermal fluctuations on the magnetic properties of a rare-earth intermetallic compound, ${\mathrm{Nd}}_{2}{\mathrm{Fe}}_{14}\mathrm{B}$. The