Effect of severe plastic deformation on the electronic properties of the Cu<Subscript>72</Subscript>Au<Subscript>24</Subscript>Ag<Subscript>4</Subscript> alloy

The electrical, magnetic, and optical properties of the Cu₇₂Au₂₄Ag₄ ternary alloy in the ordered and disordered states have been studied by the method of severe torsional plastic deformation under pressure in Bridgman anvils. It has been shown that, as a result of this deformation, the residual electrical resistivity of the alloy increases by approximately 11% and the magnitude of the negative thermopower decreases. The high diamagnetic susceptibility of the alloy has been explained by a significant role of charge carriers with the effective mass considerably smaller than the free-electron mass. The behavior of the optical conductivity has been discussed with due regard for the results of energy-band calculations. The experimental data obtained for the Cu₇₂Au₂₄Ag₄ alloy have been compared with the results of similar studies of the Cu₃Au binary alloy.     

Effect of change in structural and magnetic states of Pt<Subscript>74.1</Subscript>Fe<Subscript>25.9</Subscript> alloy on its optical properties

The effect of atomic disordering on the optical properties of Pt_74.1Fe_25.9 alloy, whose stoichiometry is close to that of Pt₃Fe, has been investigated. The optical constants of ordered and plastically deformed alloys, which are, respectively, in the paramagnetic and ferromagnetic states, have been measured by the polarimetric method. The frequency dispersions of the permittivity, optical conductivity, and reflectivity, as well as the microscopic characteristics of conduction electrons (plasma and relaxation frequencies), have been calculated. The energy dependences of the optical conductivity are compared to the calculated energy-band structure of atomically ordered and disordered Pt₃Fe compounds.     

Effect of severe plastic deformation on the properties of the Pt<Subscript>3</Subscript>Fe antiferromagnet

The effect of atomic disordering on the magnetic, electrical, and optical properties of the Pt_74.1Fe_25.9alloy close in composition to the stoichiometric Pt₃Fe alloy has been studied. It has been shown that, as a result of severe plastic torsional deformation under high pressure, the alloy transforms from the antiferromagnetic state (T _N=164 K) into the ferromagnetic state (T _C≈400 K). In this case, the residual electrical resistivity increases by a factor of more than two and the thermopower changes its sign from positive to negative. The results of the studies of the optical conductivity agree with the previously calculated electronic spectra of the atomically ordered and disordered Pt₃Fe alloys in the range of interband transitions and with the obtained data on the electrical properties in the infrared range.     

Spin dynamics in oriented ferromagnetic nanowires Ge<Subscript>0.99</Subscript>Co<Subscript>0.01</Subscript>

The magnetic properties of one-dimensional oriented nanowires Ge_0.99Co_0.01 grown in pores of anodized aluminum oxide membranes are investigate using ferromagnetic resonance spectroscopy. The electron spin resonance signals of the magnetically ordered cobalt subsystem and the charge-carrier subsystem are identified. It is revealed that the anisotropy field at 4 K is equal to 400 Oe and aligned parallel to the nanowire axis. The transverse relaxation time of spin waves at 4 K is estimated to be ～10^?10 s. It is shown that the magnetic properties of nanowires are predominantly determined by the ferromagnetism of Co and GeCo alloy clusters.     

Structural features and the microscopic dynamics of the three-component Zr<Subscript>47</Subscript>Cu<Subscript>46</Subscript>Al<Subscript>7</Subscript> system: Equilibrium melt,supercooled melt,and amorphous alloy

The structural and dynamic properties of the three-component Zr₄₇Cu₄₆Al₇ system are subjected to a molecular dynamics simulation in the temperature range T = 250–3000 K at a pressure p = 1.0 bar. The temperature dependences of the Wendt–Abraham parameter and the translation order parameter are used to determine the glass transition temperature in the Zr₄₇Cu₄₆Al₇ system, which is found to be T_c ≈ 750 K. It is found that the bulk amorphous Zr₄₇Cu₄₆Al₇ alloy contains localized regions with an ordered atomic structures. Cluster analysis of configuration simulation data reveals the existence of quasi-icosahedral clusters in amorphous metallic Zr–Cu–Al alloys. The spectral densities of time radial distribution functions of the longitudinal (C?_L(k, ω)) and transverse (C?_T(k, ω)) fluxes are calculated in a wide wavenumber range in order to study the mechanisms of formation of atomic collective excitations in the Zr₄₇Cu₄₆Al₇ system. It was found that a linear combination of three Gaussian functions is sufficient to reproduce the (C?_L(k, ω)) spectra, whereas at least four Gaussian contributions are necessary to exactly describe the (C?_T(k, ω)) spectra of the supercooled melt and the amorphous metallic alloy. It is shown that the collective atomic excitations in the equilibrium melt at T = 3000 K and in the amorphous metallic alloy at T = 250 K are characterized by two dispersion acoustic-like branches related with longitudinal and transverse polarizations.     

Two-dimensional quantum ferromagnet,magnetic chains,and oxygen ordering in La<Subscript>2</Subscript>NiO<Subscript>4.125</Subscript> single crystals

A method using the atom-vacancy ordering phenomenon for the visualization of structural vacancies in crystals was suggested and implemented. The ordered nonstoichiometric titanium monoxide Ti₅O₅ was taken as the object of investigation, because the structural vacancies in this compound can be observed due to the formation of continuous vacancy channels in certain crystallographic directions. The structural vacancies in the specially oriented sample of ordered titanium monoxide were directly observed by high-resolution transmission electron microscopy with a magnification of 4×10⁶.     

Increase in the Saturation Magnetization in a Fe<Subscript>3</Subscript>Al Superstructure under Large Plastic Deformations

The effect of large plastic deformations at room temperature in a Bridgman anvil cell on the specific saturation magnetization of the DO₃-type ordered (Fe–24 at % Al) alloy has been revealed. It has been found that torsion at high pressure and certain deformation parameters results in the complete suppression of long-range order in the alloy and in the corresponding increase in the specific saturation magnetization by 11% with respect to the equilibrium state. A theoretical model qualitatively describing the revealed phenomenon has been proposed.     

Study on the spin-states of cobalt-based double-layer perovskite Sr<Subscript>2</Subscript>Y<Subscript>0.5</Subscript>Ca<Subscript>0.5</Subscript>Co<Subscript>2</Subscript>O<Subscript>7</Subscript>

The spin-states of cobalt based perovskite compounds depend sensitively on the valence state and local crystal environment of Co ions and the rich physical properties arise from strong coupling among charge, spin, and orbital degrees of freedom. While extensive studies have been carried out in the past, most of them concentrated on the isotropic compound LaCoO₃. In this paper, using the unrestricted Hartree-Fock approximation and the real-space recursion method, we have investigated the competition of various magnetically ordered spin-states of anisotropic double-layered perovskite Sr₂Y_0.5Ca_0.5Co₂O₇. The energy comparison among these states shows that the nearest-neighbor high-spin-intermediate-spin ferromagnetically ordered state is the relevant magnetic ground state of the compound. The magnetic structure and sizes of magnetic moments are consistent with the recent experimental observation.     

Structural and electronic properties of Ni<Subscript>5</Subscript>Nb<Subscript>3</Subscript>Zr<Subscript>5</Subscript> clusters as a local structural unit of Ni-Nb-Zr glassy alloys

We calculate electronic states of fifty icosahedral Ni₅Nb₃Zr₅ clusters and optimize their structures by first principles calculations within the generalized gradient approximation. Based on the energetic stability and the atomic configuration, we search for some candidates for the local structural units of Ni₃₆Nb₂₄Zr₄₀ glassy alloys by comparing with the experimental data measured by the XAFS method. The Ni-centered icosahedral Ni₅Nb₃Zr₅ clusters containing a Nb-triangle are proposed as the structural units, which in turn combine into local structures of the glassy alloy.     

Effect of ordering on the structure and heat capacity of cubic vanadium carbonitrides VC<Subscript>x</Subscript>N<Subscript>y</Subscript>

Experimental results are presented on measurements of the crystal structure and heat capacity of nonstoichiometric cubic vanadium carbonitrides VC_xN_y (x + y = 0.85) in the region of disorder-order phase transitions. It is found that ordered phases V₆(C,N)₅□ and V₈(C,N)₇□ with the structures of the V₆C₅ and V₈C₇ types form in vanadium carbonitrides at a temperature of ～1100 K through the first-order phase transition mechanism. The channels of disorder-order transitions are determined. It is found that, in the nonmetal sublattice of the detected ordered phases, C and N atoms form one sublattice and structural vacancies □ form another sublattice. C and N atoms are randomly distributed in their sublattice.     

Electronic and magnetic structure of a possible iron based superconductor BaFe<Subscript>2</Subscript>Se<Subscript>3</Subscript>

We present results of LDA calculations (band structure, densities of states, Fermi surfaces) for possible iron based superconductor BaFe₂Se₃ (Ba123) in normal (paramagnetic) phase. Results are briefly compared with similar data on prototype BaFe₂As₂ and (K,Cs)Fe₂Se₂ superconductors. Without doping this system is anti-ferromagnetic with T _N^exp ∼ 250 K and rather complicated magnetic structure. Neutron diffraction experiments indicated the possibility of two possible spin structures (antiferromagnetically ordered “plaquettes” or “zigzags”), indistinguishable by neutron scattering. Using LSDA calculated exchange parameters we estimate Neel temperatures for both spin structures within the molecular field approximation and show τ₁ (plaquettes) spin configuration to be more favorable than τ₂ (zigzags).     

Fine-grained structure and properties of a Ni<Subscript>2</Subscript>MnIn alloy after a settling plastic deformation

The structure and properties of a polycrystalline Ni–Mn–In Heusler alloy have been studied after a plastic deformation by upsetting. An analysis of points of a martensitic and magnetic phase transformations shows that the martensite transformation takes place at temperatures lower than the Curie point. At high temperatures in the range 930–1110 K the alloy undergoes the phase transformation of ordered phase L2₁ to disordered phase B2, and the melting temperature of the alloy is 1245 K. The flow curves of the alloy cylindrical samples at temperatures 773, 873, and 973 K have been built. An analysis of the alloy microstructure after upsetting at a temperature of 773 K leads to the conclusion that many macrocracks are initiated in the sample. The treatment at 873 and 973 K causes a fragmentation of the grains with grain sizes from several to several dozen micrometers. However, the upsetting at 873 K leads to insignificant scatter in the grain sizes, and the microstructure is more homogeneous and worked out.     

X-ray diffraction studies of the structure of nanocrystals in Fe<Subscript>73.5</Subscript>Si<Subscript>13.5</Subscript>B<Subscript>9</Subscript>Nb<Subscript>3</Subscript>Cu<Subscript>1</Subscript> soft magnetic alloys before and after thermomechanical treatment

The structure of the Fe_73.5Si_13.5B₉Nb₃Cu₁ soft magnetic alloy has been investigated using X-ray diffraction in transmission geometry. The initial alloy prepared by rapid quenching from the melt has a short-range order (∼2 nm) in the atomic arrangement, which is characteristic of the Fe-Si structure with a body-centered cubic lattice. The alloy subjected to annealing contains Fe-Si nanocrystals with sizes as large as 10–12 nm. The annealing under a tensile load leads to an extension of the nanocrystal lattice so that, after cooling, a significant residual deformation is retained. This can be judged from the relative shifts of the (hkl) peaks in the X-ray diffraction patterns measured for two orientations of the scattering vector, namely, parallel and perpendicular to the direction of the load applied. The deformation is anisotropic: within the accuracy of the experiment, no distortions in the [111] direction are observed and the distortions in the [100] direction are maximum. It is known that crystals with a composition close to Fe₃Si exhibit a negative magnetostriction; i.e., their magnetization induced under a load (Villari effect) applied along the [100] direction is perpendicular to this direction along one of the easy magnetization ([010] or [001]) axes. In the alloy, the orientation of the nanocrystal axes is isotropic and the majority of the nanocrystals have a composition close to Fe₃Si. The direction of magnetization of these nanocrystals is determined by the residual deformation of their lattice and lies near the plane perpendicular to the direction of the tensile load applied during heat treatment. This is responsible for the appearance of transverse magnetic anisotropy of the easy-plane type in the Fe_73.5Si_13.5B9Nb₃Cu₁ alloy.     

Martensitic transformation and electrical properties of a Ni<Subscript>2.14</Subscript>Mn<Subscript>0.81</Subscript>Fe<Subscript>0.05</Subscript>Ga alloy in its different structural states

Phase transformations in a Ni_2.14Mn_0.81Fe_0.05Ga alloy in different structural states are studied from the temperature dependences of its electrical resistivity. The dependences obtained indicate that, in the coarse-grained state, this alloy undergoes two structural phase transformations: intermartensitic modulation transformation and martensite-austenite transformation. In the nanocrystalline state, these transformations are absent. The recrystallization of a nanocrystalline sample at 773 K for 30 min results in the martensite-austenite transformation; however, the phase transformation related to a change in the martensite modulation period does not occur in this state. The resistivity is shown to depend on the structural state of the alloy.     

Effect of the Structural Disorder and Short-Range Order on the Electronic Structure and Magnetic Properties of the Fe<Subscript>2</Subscript>VAl Heusler Alloy

The Fe₂VAl Heusler alloy is of great interest because ab initio calculations predict the absence of magnetization in it and a half-metal behavior with a pseudogap at the Fermi level. At the same time, experimental data (low-temperature specific heat, electrical resistivity, and magnetic properties) show that it is difficult to achieve such characteristics, and Fe₂VAl samples usually have the characteristics of a poor magnetic metal. Ab initio calculations have been performed for ordered and disordered (Fe_1–xV _x )₃Al Heusler alloys with x = 0.33. It has been shown that the alloy in a structurally ordered state (L2₁ structure) is a half-metal with a deep pseudogap at the Fermi level and does not have magnetization. At the same time, antisite defects in the iron and vanadium sublattices of the disordered alloy (D0₃ structure) lead to an increase in the conductivity and to the appearance of spin polarization and magnetization of (2.1±0.1)μ_B/f.u. The short-range order in the disordered phase has been generated by increasing the concentration of clusters characteristic of the bcc structure of α-Fe, which results in an increase in the magnetization to (2.5±0.1)μ_B/f.u.     

Magnetic and Mössbauer Studies of Fe<Subscript>76</Subscript>Mo<Subscript>8</Subscript>Cu<Subscript>1</Subscript>B<Subscript>15</Subscript> Amorphous Alloy

“Zero field”-Mössbauer and magnetization measurements have been performed on an amorphous Fe₇₆Mo₈Cu₁B₁₅ alloy in the temperature range of (10-340) K. The room-temperature Mössbauer spectrum exhibits magnetic dipole and electric quadrupole interactions. At approximately 306 K, the magnetic interactions vanish and the alloy shows fully paramagnetic behavior. On the other hand, the relative representation of paramagnetic component becomes weak with decreasing temperature and below 220 K the magnetic dipole interactions prevail. Below this temperature an anomaly in the low-temperature dependencies of ac susceptibility and of magnetization, measured during cooling the specimen from 340 K down to 20 K is observed. The anomaly on the magnetization curve vanishes in the field of 200 Oe.     

Formation,thermal stability and mechanical properties of Ti<Subscript>42.5</Subscript>Zr<Subscript>7.5</Subscript>Cu<Subscript>40</Subscript>Ni<Subscript>5</Subscript>Sn<Subscript>5</Subscript> bulk metallic glass

Ti_42.5Zr_7.5Cu₄₀Ni₅Sn₅ bulk metallic glass with a critical diameter of 4 mm was fabricated by the conventional copper mould casting method. The supercooled liquid region ΔT _x, reduced glass transition temperature T _rg, γ parameter, and δ parameter of the alloy were measured to be 63.9 K, 0.561, 0.393, and 1.400, respectively, implying that the alloy has an excellent glass-forming ability. The bulk metallic glass exhibits high compressive fracture strength of 2162 MPa with distinct plastic strain of 0.9%. The fracture surface consists mainly of vein-like patterns, typical of bulk glassy alloys. Supported by the Program for New Century Excellent Talents in University of China and the National Natural Science Foundation of China (NSFC)(Grant No. 50771040)     

On the interaction of self-assembled C<Subscript>60</Subscript>F<Subscript>18</Subscript> polar molecules with the Ni(100) surface

The current work is dedicated to investigation of the interaction between self-assembled polar molecules of fullerene fluoride C₆₀F₁₈ with the chemically active surface Ni(100) under radiation and heat treatments. X-ray photoelectron spectroscopy is used in combination with quantum-chemical simulation. For the first time, the transformation of an as-deposited dielectric continuous 2D thin film to a 3D island-type assembly with molecular ordering within the islands is shown to take place. The degree of coverage of the Ni surface by C₆₀F₁₈ islands (0.6–0.7) and their height (~6 nm) are estimated. Quantum-chemical simulation shows that the chemisorption energy of the C₆₀F₁₈ molecule on the Ni surface equals ~6.6 eV and fluorine atoms are located at a distance of 1.9 Å above the Ni surface. The results of the investigation provide an opportunity to create nanoscale ordered structures with local changes in the work function.     

High-pressure effect on the crystal and magnetic structures of the frustrated antiferromagnet YMnO<Subscript>3</Subscript>

The high-pressure (to 5 GPa) effect on the crystal and magnetic structures of the hexagonal manganite YMnO₃ is studied by neutron diffraction in the temperature range 10–295 K. A spin-liquid state due to magnetic frustration on the triangular lattice formed by Mn ions is observed in this compound at normal pressure and T > T_N = 70 K, and an ordered triangular antiferromagnetic state with the symmetry of the irreducible representation Γ₁ arises at T < T_N. The high-pressure effect leads to a spin reorientation of Mn magnetic moments and a change in the symmetry of the antiferromagnetic structure, which can be described by a combination of the irreducible representations Γ₁ and Γ₂. In addition, it is observed that the ordered magnetic moment of Mn ions decreases from 3.27 μ_B (5 GPa) to 1.52 μ_B (5 GPa) at T = 10 K and diffuse scattering is enhanced at temperatures close to T_N. These effects can be explained within the model of the coexistence of the ordered antiferromagnetic phase and the spin-liquid state, whose volume fraction increases with pressure due to the enhancement of frustration effects.     

Magnetic ordering in Dy<Subscript>1-x</Subscript>Ca<Subscript>x</Subscript>BaCo<Subscript>2</Subscript>O<Subscript>5.5</Subscript> for x = 0.0 and 0.1

The crystal and magnetic structures of Dy_1-xCa_xBaCo₂O_5.5 for x = 0.0 and 0.1 have been studied by neutron powder diffraction and the crystal structures of both compounds were found to be best described in space group Pmmm with a a_p × 2a_p × 2a_p unit cells where a_p is the lattice parameter of the cubic perovskite unit cell. The a- and b-axes were found to decrease and increase abruptly between 315 and 350 K as the temperature increases and the unit cell volumes exhibit signs of excess thermal expansion in the temperature range from 260 to 315 K. Dy_0.9Ca_0.1BaCo₂O_5.5 orders antiferromagnetically for T ≤ 305 K into a G-type magnetic structure with a 2a_p × 2a_p × 2a_p magnetic unit cell. DyBaCo₂O_5.5 exhibits two magnetically ordered phases and a G-type magnetic structure was observed at the investigated temperatures 260 and 290 K. A 2a_p × 2a_p × 4a_p magnetic unit cell was needed for indexing of the magnetic reflections observed for T ≤ 230 K. The low temperature magnetic structure of DyBaCo₂O_5.5 is different from the observed magnetic structures of TbBaCo₂O_5.5 and HoBaCo₂O_5.5 despite the proximity of Tb, Dy and Ho in the periodic table. It is a relatively complex antiferromagnetic structure with both pyramidally and octahedrally coordinated Co ions in the intermediate spin state. It contains both ferro- and antiferromagnetic interactions and the magnetic moments are canted in the a, b-plane. The canting angles between the magnetic moments and the b-axis are 6.6 and 50.0° at 20 K for the pyramidally and octahedrally coordinated Co ions, respectively. The high and low temperature magnetic phases were found to coexist at 230 K.