A first-principles study of B2 NiAl alloyed with rare earth elements Pr,Pm,Sm,and Eu

The structural,elastic,and electronic properties of NiAl alloyed with rare earth elements Pr,Pm,Sm,and Eu are investigated by using density functional theory(DFT).The study suggests that Pr,Pm,Sm,and Eu all tend to be substituted for an Al site.Ni8Al7Pm possesses the largest ductility.Only the hardness and ductility of Ni8Al7Eu are enhanced simultaneously.The covalency strength of the Ni-Al bond in Ni8Al7Pm is higher than that in Ni8Al7Eu.The covalency strength of an Al-Al bond and that of a Ni-Ni bond in Ni8Al7Eu are higher than that in Ni8Al7Pm.The Ni-Pm bond and the Ni-Eu bond are covalent,and the covalency strength of the Ni-Pm bond is greater.The Al-Pm bond and the Al-Eu bond show great covalency strength and ionicity,respectively.     

Spin and orbital magnetic moments and spin anisotropy energies of light rare earth atoms embedded in graphene: A first-principles study

The geometries, electronic structures, spin magnetic moments (SMMs), orbital magnetic moments (OMMs) and spin anisotropy energies (SAEs) of light rare earth atoms (La, Ce, Pr, Nd, Pm, Sm, Eu, and Gd) embedded in graphene were studied by using first-principles calculations based on Density Functional Theory (DFT). The spin-orbital coupling effect was taken into account and GGA+U method was adopted to describe the strongly localized and correlated 4f electrons. There is a significant deformation of the graphene plane after doping and optimization. The deformation of Gd doped graphene is the largest, while Eu the smallest. The results show that the valence is +3 for La, Ce, Pr, Nd, Pm, Sm and Gd, and +2 for Eu. Except Eu and Gd, there are obvious OMMs. When the spin is in the Z direction, the OMMs are −0.941 μ_B, −1.663 μ_B, −3.239 μ_B, −3.276 μ_B and −3.337 μ_B for Ce, Pr, Nd, Pm and Sm, respectively, and point the opposite direction of SMMs. All the doped systems except Gd show considerable SAEs. For Ce, Pr, Nd, Pm, Sm, and Eu, the SAEs are −0.928 meV, 20.941 meV, −8.848 meV, 7.855 meV, 75.070 meV and 0.810 meV, respectively. When the spin orientation is different, different orbital angular moments lead to apparent charge density difference of the 4f atoms, which can also explain the origin of SAEs.     

Study of the structural stability of LnNbxOy systems (Ln = La, Ce, Pr, Nd, Pm, Sm, Eu) by the Xα method of discrete variation

The electronic structure and Ln-O (Ln = La, Ce, Pr, Nd, Pm, Sm, Eu) bonding parameters have been calculated by the X _α method of discrete variation taking into account the real structure of LaNb₇O₁₂ oxoniobate. It is shown that the experimentally observed tendencies in the change in the oxoniobate stability correlate with the decrease in the average electron-proton binding energy of LnO₈ clusters and enhanced repulsion between Ln and O orbitals to the end of the lanthanide series. Original Russian Text ? E.I. Yurieva, O.G. Reznitskikh, V.G. Bamburov, 2009, published in Izvestiya Rossiiskoi Akademii Nauk. Seriya Fizicheskaya, 2009, Vol. 73, No. 7, pp. 1066–1068.     

Quantum-chemical features of Ln—O interatomic interactions in LnNbxOy (Ln=La, Ce, Pr, Nd, Pm, Sm, Eu) systems

Properties of the lanthanide—oxygen bonds in lanthanide niobates LnNb₇O₁₂(Ln=La, Ce, Pr, Nd, Pm, Sm, Eu) have been studied using the ab initio cluster X _α discrete variational method with two different basis sets of molecular orbitals. It has been found that the structural instability of lanthanides LnNb₇O₁₂ (Ln=Nd, Sm) observed in experiments is due to the combined effect of decrease in the stability of [LnO₈] cluster and increase in quantum-mechanical Ln—O repulsion when the minimum near neodymium (in the first model of the basis set of molecular orbitals) or praseodymium (in the second model of the basis set of molecular orbitals) atoms is passed.     

On-line nuclear orientation of the deformed neutron-deficient Eu,Sm and Pm isotopes

Low-temperature nuclear orientation measurements made on-line at the SERC Daresbury Laboratory on^142m Eu,^141m Sm, and¹⁴¹Pm, with known magnetic dipole moments, have yielded the magnitude of the hyperfine fields of these isotopes in an iron host lattice. Thus measurements for the isotopes^{139, 138}Eu,^139m Sm, and¹³⁸Pm yielded values for the respective magnetic moments. Limits on the thermal relaxation times of Eu and Sm isotopes in Fe were also deduced. The results for¹³⁸Eu appear to contradict the earlier πh_11/2⊗νh_11/2 ground-state configuration assignment.     

Qβ measurements of 158, 159Pm , 159, 161Sm , 160-165Eu , 163Gd and 166Tb using a total absorption BGO detector

Q _β values of the neutron-rich isotopes of ^160-165Eu and ¹⁶³Gd were measured for the first time using a total absorption bismuth germanate (BGO) detector, and previously obtained data on ^{158, 159}Pm , ^{159, 161}Sm and ¹⁶⁶Tb were re-analyzed. These radioactive sources were prepared by an on-line mass separator (Tokai-ISOL) following the ²³⁸U (p,f reaction. The deduced Q _β values are the following: 6085(80)keV for ¹⁵⁸Pm , 3805(65)keV for ¹⁵⁹Sm , 5460(140)keV for ¹⁵⁹Pm , 4705(60)keV for ¹⁶⁰Eu , 5065(130)keV for ¹⁶¹Sm , 3705(60)keV for ¹⁶¹Eu , 5575(60)keV for ¹⁶²Eu , 4690(70)keV for ¹⁶³Eu , 3170(70)keV for ¹⁶³Gd , 6430(70)keV for ¹⁶⁴Eu , 5800(120)keV for ¹⁶⁵Eu , and 4695(70)keV for ¹⁶⁶Tb . Moreover, the deduced mass excesses and two-neutron separation energies ( S _2n values) were compared with those of the atomic mass evaluations and theoretical predictions.     

First-principles study on the crystal, electronic structure and mechanical properties of hexagonal Al3RE (RE = La, Ce, Pr, Nd, Sm, Gd) intermetallic compounds

The structural properties, elastic properties and electronic structures of hexagonal Al₃RE intermetallic compounds are calculated by using first-principles calculations based on density functional theory. Since there exists strong on-site Coulomb repulsion between the highly localized 4f electrons of RE atoms, we present a combination of the GGA and the LSDA+U approaches in order to obtain the appropriate results. The GGA calculated lattice constants for the hexagonal Al₃RE intermetallic compounds are in good agreement with available experimental values. The results of cohesive energy indicate that these compounds can be stable under absolute zero Kelvin and the stability of Al₃Gd is the strongest in all of the hexagonal Al₃RE compounds. The densities of states for GGA and LSDA+U approaches are also obtained for the Al₃RE intermetallic compounds. The mechanical properties are calculated from the GGA method in this paper. According to the computed single crystal elastic constants, Al₃La, Al₃Sm and Al₃Gd are mechanically unstable, while Al₃Ce, Al₃Pr and Al₃Nd are stable. The polycrystalline elastic modulus and Poisson’s ratio have been deduced by using Voigt-Reuss-Hill (VRH) approximations, and the calculated ratio of bulk modulus to shear modulus indicates that Al₃La compound is ductile material, but Al₃Ce, Al₃Pr, Al₃Nd, Al₃Sm and Al₃Gd are brittle materials.     

Exploring new mass regions with the ISOLTRAP spectrometer

First direct mass measurements on rare earth isotopes around ¹⁴⁶Gd have been performed with the Penning trap mass spectrometer ISOLTRAP at ISOLDE/CERN. More than 40 isotopes of the elements Pr, Nd, Pm, Sm, Eu, Dy and Ho have been measured with an accuracy of typically 1 × 10^-7. In the case of ¹⁴¹Sm isomeric and ground state (ΔE = 175 keV) were resolved. Since isobaric contaminations are present in the ISOLDE beam, these measurements on rare earth isotopes became only possible after the installation of a new cooler trap which acts an isobar separator. This revised version was published online in August 2006 with corrections to the Cover Date.     

Spin dynamics and structural phase transitions in quasi-2D antiferromagnets R2CuO4 (R=Pr, Sm, and Eu)

Spin and lattice dynamics of R₂CuO₄ (R=Pr, Sm, and Eu) crystals were studied over the frequency and temperature ranges 20–250 GHz and 5–350 K, respectively. The absorption coefficients of the R₂CuO₄ crystals (R=Pr, Sm, and Eu) were found to change dramatically at temperatures of, respectively, 20, 80, and 150 K over a broad frequency range above 120 GHz. The absorption jumps were caused by the structural phase transitions. Broad spin-wave bands were observed in the high-temperature phases of all crystals studied. Absorption lines due to lattice dynamics were observed near the temperatures of structural phase transition over a broad frequency range, including the frequencies corresponding to the spin-wave bands.     

EXAFS study of intermetallics of the type RGe2 (R=La,Ce, Pr,Nd, Sm,Gd, Tb,Dy, Ho,Er and Y) Part I: Determination of Ge-Ge distances

A study of theEXAFS associated with theK x-ray absorption discontinuity of germanium in pure germanium and in the rare-earth germanides RGe₂ (where R=La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er and Y) has been carried out. The Ge-Ge distances have been obtained in these compounds. Considering the phase to the RGe₂ system, the bond lengths in these compounds have been determined. The values obtained by us for the RGe₂ compounds (R=La, Ce, Pr, Nd, Sm, Gd, Dy and Y) agree with those obtained earlier by crystallographic methods. The bond lengths for the compounds TbGe₂, HoGe₂ and ErGe₂ are also being reported.     

A comparative study of the structure and crystallization of bulk metallic amorphous rod Pr60Ni30Al10 and melt-spun metallic amorphous ribbon Al87Ni10Pr3

Pr-based bulk metallic amorphous （BMA） rods （Pr60Ni30Al10） and Al-based amorphous ribbons （Al87Ni10Pr3） have been prepared by using copper mould casting and single roller melt-spun techniques, respectively. Thermal parameters deduced from differential scanning calorimeter （DSC） indicate that the glass-forming ability （GFA） of Pr60Ni30Al10 BMA rod is far higher than that of Al87Ni10Pr3 ribbon. A comparative study about the differences in structure between the two kinds of glass-forming alloys, superheated viscosity and crystallization are also made. Compared with the amorphous alloy Al87Ni10Pr3, the BMA alloy Pr60Ni30Al10 shows high thermal stability and large viscosity, small diffusivity at the same superheated temperatures. The results of x-Ray diffraction （XRD） and transmission electron microscope （TEM） show the pronounced difference in structure between the two amorphous alloys. Together with crystallization results, the main structure compositions of the amorphous samples are confirmed. It seems that the higher the GFA, the more topological type clusters in the Pr-Ni-Al amorphous alloys, the GFAs of the present glass-forming alloys are closely related to their structures.     

Influence of partial rare-earth substitution for Sm in the giant intrinsic magnetic hardness compound SmCo2Ni3

The phenomenon of giant intrinsic magnetic hardness is investigated in compounds R_1?x Sm _x Co₂Ni₃ with R=Y, Pr, Gd, Tb, Er. Partial Er substitution for Sm actually increases magnetic hardness while all other substitutions decrease magnetic hardness. The strength of coercivity is thus dependent on both the sign and magnitude of the crystal field interaction. The temperature dependence of coercivity is complex in the case of Pr substitution as a result of competing effects from thermal activation and a decrease in anisotropy at low temperatures.     

Spin assignments from the 142Nd(7Li, 6He)143Pm and 144Sm(7Li, 6He)145Eu reactions at 52 MeV

Angular distributions have been measured for transitions to low-lying states in ¹⁴³Pm and ¹⁴⁵Eu populated by the ¹⁴²Nd(⁷Li, ⁶He)¹⁴³ and the ¹⁴⁴Sm(⁷Li, ⁶He)¹⁴⁵Eu reactions at $\text{E(}{}^7\text{Li}\text{) = 52}$ MeV. Elastic scattering of ⁷Li at 52 MeV on ¹⁴²Nd and ¹⁴⁴Sm, and ⁶Li at 46 MeV on ¹⁴²Nd and at 45 MeV on ¹⁴⁴Sm, were measured. Optical-model parameters extracted from fits to the scattering data were used in a finite-range DWBA analysis of the angular distributions for levels below 1.40 MeV excitation energy in ¹⁴³Pm and 1.84 MeV in ¹⁴⁵Eu. The reaction cross sections forward of 6° c.m. allow unambiguous distinction to be made between 2d_{$\text{5}\text{2}$} and 2d_{$\text{3}\text{2}$} final states. Final-state spins have been assigned to d-states in ¹⁴³Pm at 1.40 MeV($\text{3}\text{2}$⁺)and in ¹⁴⁵Eu at 1.042 MeV ($\text{3}\text{2}$⁺). Existing assignments to other levels in both residual nuclei have been confirmed.     

Systematics of EPR spectra of GD3+ in some isostructural rare-earth trisulphate octahydrate hosts

X-band data on Gd³⁺ ions doping some isostructural single crystals of rare-earth trisulphate octahydrate [R₂(SO₄)₃·8H₂O] single crystals (RSH) have been obtained at room temperature for the hosts characterized by R = Pr, Nd, Sm, Eu, Yb and Y, and at liquid nitrogen and liquid helium temperatures for the hosts characterized by R = Pr, Sm, Eu and Y. The data are analyzed using a rigorous least-squares fitting procedure in which all resonant line positions obtained for various orientations of the external magnetic field are fitted simultaneously to the same spin Hamiltonian parameters. The intensities of the lines obtained at liquid helium temperatures indicate the absolute sign of the parameter b₂⁰ to be negative for R = Pr, Eu and Y, whereas for the Sm host the sign of b₂⁰ is found to be positive. While the parameter b₂⁰ does not exhibit a clear cut linear dependence upon the host ion radius, the parameter b₂⁰ is found to behave approximately linearly as a function of the host-ion radius. On the other hand, the zero-field splitting is found to be a linear function of the host ion radius at all three temperatures—room, liquid nitrogen and liquid helium.A comparison is presented of the systematics of the EPR spectra for the RSH hosts with those for some other isostructural rare-earth hosts.     

Glass formation and microstructure evolution in Al–Ni–RE (RE = La,Ce, Pr,Nd and misch metal) ternary systems

Glass formation has been systematically studied in melt-spun Al-rich Al–Ni–RE (RE?=?La, Ce, Pr, Nd and Mm; Mm?=?misch metal) alloys by navigating the compositions following the observation of microstructure evolution in the resulting ribbons. The optimum glass-forming regions are similarly located around Al₈₅Ni₁₀RE₅ and found in the centre of the composites with primary phase α-Al, Al₁₁RE₃ and Al₃Ni. The similarities in the critical cross-section below which a component is fully amorphous and the optimum compositions in these Al–Ni–RE systems are interpreted in terms of their competing crystalline phases and thermodynamic properties. Interestingly, it is indicated that Ni content is markedly higher than RE content in the best glass-forming alloys, which may be associated with strong interaction between Ni–Al atom pairs and the dense packing due to Ni-centred clusters.     

Influence of partial rare-earth substitution for Sm in the giant intrinsic magnetic hardness compound SmCo2Ni3

The phenomenon of giant intrinsic magnetic hardness is investigated in compounds R_1−x Sm _x Co₂Ni₃ with R=Y, Pr, Gd, Tb, Er. Partial Er substitution for Sm actually increases magnetic hardness while all other substitutions decrease magnetic hardness. The strength of coercivity is thus dependent on both the sign and magnitude of the crystal field interaction. The temperature dependence of coercivity is complex in the case of Pr substitution as a result of competing effects from thermal activation and a decrease in anisotropy at low temperatures. This study has been supported by a grant from the National Science Foundation.     

The (nth, α) reaction on 147Sm, 151, 153Eu and Yb isotopes

The (n, α) reaction has been studied using the highly pure thermal neutron beam from the 87m curved neutron guide at the Grenoble high flux reactor. The ¹⁴⁷Sm(n, α)¹⁴⁴Nd reaction showed up five lines corresponding to the ground and the first four excited states of the final nucleus. It is shown that ≈53 % of the 581 μb (n, α) cross section comes from the neutron capture by a bound level of the ¹⁴⁸Sm compound nucleus. The 8.7 ± 3 μb cross section of ¹⁵¹Eu(n, α)¹⁴⁸Pm seems to consist principally of at least two lines corresponding to the ground and the second excited states of ¹⁴⁸Pm. The ¹⁵³Eu(n, α)¹⁴⁹Pm cross section for thermal neutrons is ≦ 1 μb. The lower limits of (n, α) thermal neutron cross section values on ytterbium isotopes are ≈ 20 to 40 times lower than the published data.     

掺Ca-(RPr)-123系列超导体的高压合成

利用高温高压方法成功地合成出(R_0.4Pr_0.6)_0.5Ca_0.5Ba₂Cu₃O_7-δ(其中R=La,Pr,Nd,Sm,Eu,Gd,Y)单相123相超导体.其结果表明,在Pr系的R-123相化合物中掺Ca都能够获得高T_c的超导体,其超导转变温度都在100K左右. 关键词： 超导体 Pr-123相化合物 高压合成 稀土     

Non-resonant X-ray/laser interaction spectroscopy as a method for assessing charge competition, trapping and luminescence efficiency in wide band-gap materials

Using a conventional fast-shuttered laboratory X-ray source in combination with pulsed laser diode modules, the possibilities for undertaking X-ray/laser interaction spectroscopy in wide band-gap luminescent materials are explored. It is shown that in such materials, a variety of X-ray/laser timing sequences can extract complimentary information regarding the charge-carrier trapping, de-trapping and recombination processes. The effects on the luminescence are illustrated for six example materials (YPO₄:Ce,Sm, Lu₃Al₅O₁₂:Pr, Al₂O₃:C, natural sodium feldspar NaAlSi₃O₈, cubic BN and type IIa natural diamond). By ramping the temperature from 10 to 320 K during repeated X-ray pump/laser-probe activation cycles, a rapid assessment can be made of the important thermally dependent changes to the charge carrier trapping competition processes.     

Influence of Eu, Dy co-doped strontium aluminate composition on mechanoluminescence intensity

We have investigated the mechanoluminescence (ML) of Eu,Dy co-doped strontium aluminates. The SrAl₂O₄ and Sr₃Al₂O₆ indicate high ML intensity, which is clearly visible to the naked eye in the air. SrAl₂O₄:Eu,Dy shows the highest ML intensity and has many filled traps, high quantum efficiency and moderate stiffness. On the other hand, Sr₃Al₂O₆:Eu,Dy does not have many filled traps and high relative quantum efficiency, but Sr₃Al₂O₆:Eu,Dy shows relatively high ML intensity. Sr₃Al₂O₆:Eu,Dy indicates low stiffness. SrAl₄O₇:Eu,Dy has many filled traps and high relative quantum efficiency, but SrAl₄O₇:Eu,Dy shows very small ml intensity. SrAl₄O₇:Eu,Dy indicates high stiffness. This suggests that the stiffness is an important factor for the ML intensity of the Eu,Dy co-doped strontium aluminate system.