Fabrication and magnetic properties of Fe-Pd nanowire arrays

Ordered 20 nm Fe-Pd nanowire arrays with different compositions have been fabricated by alternating current electrodeposition into nanoporous anodic alumina. The structural and magnetic properties of the arrays were investigated by transmission electron microscopy (TEM), X-ray diffraction (XRD) and vibrating sample magnetometer (VSM). When Fe content is lower than 46 at.%, Fe-Pd alloy phase with fcc structure forms for the as-deposited. After annealing the alloy structure remains unchanged, but the coercivity (H_C) and squareness (M_r/M_s) increase. When Fe content is up to 60 at.%, α-Fe and Fe-Pd phases with fcc structure coexist for the as-deposited. After annealing the nanowires consist of a uniform Fe-Pd phase with fcc structure and the coercivity and squareness decrease. The change of the structure and magnetic properties with the alloy composition and annealing are explained reasonably.     

Site dependent hardening of the lanthanum metal lattice by hydrogen absorption

The compressibility of lanthanum (La) metal and its hydrides were measured at room temperature by high pressure synchrotron X-ray diffraction. La metal pressurized in a hydrogen medium forms a hydride with an fcc metal lattice, which likely contains hydrogen at a concentration close to 3.0 and persists over the measured pressure span up to 21 GPa. Equations of state have been determined by helium compression experiments for LaH₂ with tetrahedral interstitial sites fully occupied with hydrogen atoms and for LaH_2.46 with octahedral interstitial sites partially occupied with hydrogen atoms and tetrahedral sites fully occupied. Both hydrides possess fcc metal lattices. The bulk modulus values B₀ are 66.7 ± 1.2 GPa for LaH₂ and 68.4±1.0 GPa for LaH_2.46. These values are three times larger than that of La metal and are very close to each other despite the difference in hydrogen occupation states. The hardening of the metal lattice by hydrogenation is attributed predominantly to hydrogen-metal interactions at the tetrahedral sites and is most pronounced for La, which has the largest ionic radius among rare-earth metals.     

Smoothing of K edge X-ray fine structure in alloys of transition metals with aluminium

Measurements of the transition metal K-edge fine structure have been made for a number of fcc and bcc random solid solution alloys containing aluminum. In each case, structures corresponding to unoccupied p states lose contrast as the aluminum content increases. The spectra are compared with theoretical band structures calculated by us using the average-t-matrix method.     

多晶Mn1-xCux(0.1≤x≤0.3)合金的磁诱发应变

采用X射线衍射分析、显微形貌观察、差示扫描量热法、标准电阻应变计法等实验方法,研究了室温下多晶Mn_1-xCu_x(0.1≤x≤0.3,原子分数)合金在低磁场中的磁诱发应变性能.结果表明,Mn_1-xCu_x合金经过长时间的固溶处理,在冷却过程中会出现fcc(γ)→fct(γ’)马氏体相变,形成(γ+γ 关键词： 磁诱发应变 MnCu合金 马氏体相变     

The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen

The electronic structure and bonding in a B2 FeAl alloy with and without hydrogen interaction with a Fe antisite were computed using a density functional theoretical method. The hydrogen absorption turns out to be a favorable process. The hydrogen was found close to an octahedral site where one of its Al capped is replaced by a Fe antisite. The Fe–H distance is of 1.45 Å same as the Al–H distance.The density of states (DOS) curves show several peaks below the d metal band which is made up mostly of hydrogen based states (>50% H_1s) while the metal contribution in this region includes mainly s and p orbitals.An electron transfer of nearby 0.21e⁻ comes from the metal to the H. The overlap population values reveal metal–metal bond breaking, the intermetallic bond being the most affected. The H bond mainly with the Al atom and the reported Fe–H overlap population is much lower than that corresponding to FePd alloys and BCC Fe. The changes in the overlap population show the Fe–Al bond is weakened nearly 41.5% after H absorption, while the Fe–Fe bond is only weakened 34.5%. H also develops a stronger bond with the Al atoms. The main bond is developed with Al being twice stronger than Fe–H.     

Elastic constants of single crystals of the three phases of In---Pb alloys

In a study of the elastic behaviour of the InPb alloys, the elastic stiffness tensor components of crystals of each of the three phases (fct, $\text{c}\text{a}\text{> 1}$; fct, $\text{c}\text{a}\text{> 1}$; fcc) have been obtained as a function of temperature from pulse superposition measurements of ultrasonic wave velocities. Comparison of the elastic stiffness constants obtained for a fct ($\text{c}\text{a}\text{> 1}$) 5 atm.% Pb alloy with those of In itself and those of InTl and InCd alloys, establishes for this phase that alloying with Pb, as with TI and Cd, enhances the softening of the acoustic [110] phonon mode, polarization [1$\text{1}$0] near the Brillouin zone centre. The elastic properties of a 17 atm.% Pb crystal, which is in the fct ($\text{c}\text{a}\text{> 1}$) phase, are quite different from those shown by In alloys in the fct ($\text{c}\text{a}\text{> 1}$ phase; in particular the response to a shear stress is remarkably isotropie: there is no phonon mode softening in this alloy. Neither is there softening of this mode (which corresponds at the zone centre to the shear stiffness $\text{1}\text{2}$(C₁₁;C₁₂)) in crystals of the fee phase — in complete contrast to the dominating influence of the softening of $\text{1}\text{2}$(C₁₁;C₁₂) in the InTl and InCd fee alloys. In fact for a fcc In-75 atm.% Pb alloy the anistropy ratio for shear $\text{2C}{}_{44}\text{(C}{}_{11}\text{C}{}_{12}\text{)}$ is close to unity. The transitions between the three phases of the InPb alloys are markedly first order and acoustic mode softening has a much smaller influence on the elastic behaviour of the fct ($\text{c}\text{a}\text{< 1}$) and fcc InPb alloys than it has on the fct ($\text{c}\text{a}\text{< 1}$) InPb, InCd and InTl alloys.     

Specific heat,electrical resistance,and other properties of superconducting Pd-H alloys

Specific heat and electrical resistance measurements have been carried out in the ～1.2 to 4.2 K range for a series of Pd-H alloys having H/Pd atomic ratios in the ～0.82 to 0.88 range. Superconductive transitions in the resistance were observed; the specific heat data exhibited broad, yet very pronounced peaks with characteristics that depended strongly upon hydrogen concentration. A fairly successful theoretical fitting of the specific heat data was carried out on the basis of the assumption that Pd-H alloys are simply inhomogeneous BCS superconductors. Data for the dependence of the superconducting transition temperature upon hydrogen concentration were derived from both the specific heat and electrical resistance measurements. An interesting scaling feature of the specific heat data is discussed. A search for a possible interrelationship between the superconductive properties and an exothermic process which occurs in Pd-H alloys yielded negative results. A marked suppression of superconductive effects was observed in Pd-H alloys based on one particular Pd ingot; this was probably due to Fe impurities.     

Crystal growth and the electronic structure of Tl3PbCl5

Total and partial densities of states of constituent atoms of two tetragonal phases of Tl₃PbCl₅ (space groups P4₁2₁2 and P4₁) have been calculated using the full potential linearized augmented plane wave (FP-LAPW) method and Korringa-Kohn-Rostoker method within coherent potential approximation (KKR-CPA). The results obtained reveal the similarity of occupations of the valence band and the conduction band in the both tetragonal phases of Tl₃PbCl₅. The FP-LAPW and KKR-CPA data indicate that the valence band of Tl₃PbCl₅ is dominated by contributions of the Cl 3p-like states, which contribute mainly to the top and the central portion of the valence band with also significant contributions throughout the whole valence-band region. Further, the bottom of the valence band of Tl₃PbCl₅ is composed mainly of the Tl 6s-like states, while the bottom of the conduction band is dominated by contributions of the empty Pb 6p-like states. The KKR-CPA results allow to assume that the width of the valence band increases somewhat while band gap, E_g, decreases when changing the crystal structure from P4₁2₁2 to P4₁. The X-ray photoelectron core-level and valence-band spectra for pristine and Ar⁺-ion-irradiated surfaces of a Tl₃PbCl₅ monocrystal grown by the Bridgman-Stockbarger method have been measured.     

Molecular Dynamics Study of Stability of Solid Solutions and Amorphous Phase in the Cu-Al System

The relative stability of fee and bcc solid solutions and amorphous phase with different compositions in the Cu-Al system is studied by molecular dynamics simulations with n-body potentials. For CU1-xAlx alloys, the calculations show that the fee solid solution has the lowest energies in the composition region with x 〈 0.32 or x 〉 0.72, while the bcc solid solution has the lowest energies in the central composition range, in agreement with the ball-milling experiments that a single bcc solid solution with 0.30 〈 x 〈 0.70 is obtained. The evolution of structures in solid solutions and amorphous phase is studied by the coordination number （CN） and bond-length analysis so as to unveil the underlying physics. It is found that the energy sequence among three phases is determined by the competition in energy change originating from the bond length and CNs （or the number of bonds）.     

Pd–H and Ni–H phase diagrams using cluster variation method and Monte Carlo simulation

This work focuses on interstitial solid solutions of hydrogen in the face-centred cubic (fcc) host lattice of palladium and nickel, using a first-principles based approach. Cluster Variation Method (CVM) and Monte Carlo simulation algorithms were especially designed, allowing a coupled use of both techniques, to study hydrogen–vacancy interactions inside an fcc metallic host lattice. First-principles calculations provided the H–Vac interaction energies by structure inversion method. The phase diagrams and thermodynamic properties were computed using only theoretical inputs. The mechanisms leading to the formation of the miscibility gaps observed for both Pd–H and Ni–H systems and the hydrogen ordering on palladium interstitial lattice were reproduced without any empirical term.     

Equilibrium positions of hydrogen atoms in the crystal lattice of metals

The position of interstitial atoms of hydrogen in the lattice of a metal solvent is considered. The probability of their positions is estimated under the assumption that they behave like linear uncoupled oscillators. Calculations are made using experimental data on the solubility of hydrogen and deuterium in metals with bcc and fcc structure.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 10, pp. 30–32, October, 1980.     

The multiple hydrogen location near a α-Fe vacancy

The interaction between 10 hydrogen atoms and a α-Fe structure having a vacancy (V) has been studied using a cluster model and a semi-empirical theoretical method. The energy of the system was calculated by the atom superposition and electron delocalization molecular orbital method. The electronic structure was studied using the concept of density of states and crystal orbital overlap population curves.For the study of a sequential absorption, the hydrogen atoms were positioned in their energy minima configurations, near to the tetrahedral sites neighboring the vacancy, except the last H atom that was located far from the vacancy. The energy difference for H agglomeration was also computed. The vacancy-H_n complexes become less stable than VH species for more than three hydrogen's.The changes in the electronic structure of Fe atoms near the vacancy were also analyzed. The interactions mainly involve Fe 3d and 4s atomic orbitals. The contribution of Fe p orbitals is much less important. The Fe-Fe bond weakened as new Fe-H and H-H pairs were formed. The effect of H atoms is limited to its first Fe neighbors. The detrimental effect of H atoms on the Fe-Fe bonds can be related to the mechanism for embrittlement in α-Fe.     

Electronic structure and structural phase stability of CuAlX2 (X=S, Se, Te) under pressure

The electronic and structural properties of chalcopyrite compounds CuAlX₂ (X=S, Se, Te) have been studied using the first principle self-consistent Tight Binding Linear Muffin-Tin Orbital (TBLMTO) method within the local density approximation. The present study deals with the ground state properties, structural phase transition, equations of state and pressure dependence of band gap of CuAlX₂ (S, Se, Te) compounds.Electronic structure and hence total energies of these compounds have been computed as a function of reduced volume. The calculated lattice parameters are in good agreement with the available experimental results. At high pressures, structural phase transition from bct structure (chalcopyrite) to cubic structure (rock salt) is observed. The pressure induced structural phase transitions for CuAlS₂, CuAlSe₂, and CuAlTe₂ are observed at 18.01, 14.4 and 8.29 GPa, respectively. Band structures at normal as well as for high-pressure phases have been calculated. The energy band gaps for the above compounds have been calculated as a function of pressure, which indicates the metallic character of these compounds at high-pressure fcc phase. There is a large downshift in band gaps due to hybridatization of the noble-metal d levels with p levels of the other atoms.     

THEORETICAL STRENGTH AND PHASE STABILITY OF Cu AND Ni UNDER [100] UNIAXIAL LOADING

Based on Born's criteria we studied phase stability and theoretical strength of fcc crystals of copper and nickel under [100] uniaxial loading. The calculation was carried out using a simple and completely analytical embedded atom method(EAM) potential proposed by the present authors. For Cu, the calculated value of its theoretical strength (0.33×10¹¹ dyn·cm^-2) agrees well with the experimental value (0.30×10¹¹ dyn·cm^-2), while the calculated strain (9.76%) is somewhat larger than the experimental one (2.8%). For Ni, its theoretical strength and strain predicted using the EAM potential are found smaller than those predicted using a pair potential. It is worthy to note that unlike previous calculations, in which pair potentials were used and three unstressed fcc, bcc, and fct structures included (for Ni only fcc state is found stable, while for Cu both fcc and bcc states are predicted stable), in present calculations using EAM potential the [100] primary loading path passes through only two zeroes (a stable unstressed fcc structure and an unstable stress-free bcc structure) either for Cu or for Ni.     

Behavior of hydrogen in stainless steel under irradiation

A nondestructive method of the simultaneous analysis of hydrogen and helium in combination with the technique of studying hydrogen migration provides fundamentally new information about the hydrogen behavior in metal-hydrogen systems: about hydrogen migration in metals directly under irradiation and about the mutual effect of implanted hydrogen and helium in constructional materials of nuclear and thermonuclear reactors. The irradiation of metals and alloys with ionizing radiation (ion beams, electrons, and x-ray quanta) causes intense hydrogen migration due to the excitation of electron states from metal-hydrogen bonds whose lifetime is sufficient for hydrogen to leave its regular positions and for nonequilibrium migration. Hydrogen migration over and escape from metals and alloys under the action of electrons and x-ray quanta with an energy below the threshold of defect formation are accompanied by the rearrangement of the defect structure of the material: the annealing of defects of the hydrogen origin due to the annihilation of defects (interstitial atoms and hydrogen-free vacancies). Hydrogen dissolved in metals and alloys reduces the trapping coefficient of the implanted helium, which is due to the formation of fine complexes HV and HV₂ and, as a result, to a decrease in the probability of formation of large vacancy complexes which are effective traps for helium.     

An ab initio study of the electronic structure and elastic properties of the newly discovered ternary carbide

The electronic structure and elastic properties of the newly discovered ternary layered carbide Ti₄GaC₃ were investigated by means of the first-principle plane-wave pseudopotential total energy calculation method based on density functional theory. The computed results, including lattice constants and internal coordinates, are in good agreement with experimental values. The elastic moduli of ideal polycrystalline Ti₄GaC₃ were predicted from the individual elastic constants by Voigt approximation. The band structure shows that the electrical conductivity is metallic and anisotropic, with a high density of states at the Fermi energy. The elastic properties are anisotropic, related to the Ti–Ga bonds being relatively weaker than the Ti–C bonds.     

Property-composition correlations and short-range order in bcc and fcc binary solid solutions

The properties of an ordering solid solution are substantially dependent on the long-range and short-range order parameters; a method is given for representing a binary solid solution as a set of cluster components whose short-range order parameters are incorporated out to the second coordination sphere. The scheme is illustrated via the lattice parameter and Debye temperature for Ti-Mo alloys (bcc lattice) and via the magnetic moment of Fe-Pd alloys (fcc lattice). The method allows one to describe nonmonotonic composition-property relationships and to define the values of properties for ordered structures.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 2, pp. 18–24, February 1978.     

Investigation of Lin, H-Lin and O-Lin interactions in fcc(100) and fcc(110) surface symmetries by molecular dynamic simulation method

We have investigated the structure and energies of lithium microclusters containing 3-10 atoms in the fcc(100) and fcc(110) surface symmetries, and the interaction of an oxygen and hydrogen atom with these lithium microclusters for the on-top, open and bridge sites approaches. The calculations have been performed with molecular dynamics simulation methods (MDSM) at 1 K temperature and the results were compared with the literature.     

LCAO studies of hydrogen chemisorption on nickel: I. Tight-binding calculations for adsorption on periodic surfaces

The model we have used to study hydrogen chemisorption on nickel surfaces is a tightbinding Extended Hückel method applied to finite (periodic) crystals up to about 250 atoms, the non-orthogonal basis set comprising five 3d orbitals, one 4s orbital and three 4p orbitals per atom. After calculating the band structure of fcc nickel, we have examined, by this model, the effect of the (100), (110) and (111) surfaces on the local density of states and the charge distribution. The results agree closely with moment calculations of the density of states in semi-infinite crystals and with experimental (XPS, UPS and INS) spectra. Extensive studies have been made of the influence of adsorption on the (partial) densities of states in order to illuminate the nature of the chemisorption bond. Particularly, we have concluded that both the 3d electrons and the conduction electrons take part in this bond. Equilibrium positions for adsorption on various sites have been determined and the adsorption energy has been computed and compared with experimental data. We find that the stability of adsorption decreases in the order (110) > (100) > (111) and Atop > Bridge > Centred.     

The effect of temperature and concentration on the electric field gradient in binary indium alloys

The concentration and temperature dependence of the quadrupole hyperfine interaction of¹¹¹Cd in InTl (hcp),InPb (fct),InTl (fct) andInCd (fct and fcc) alloys were studied using the perturbed angular correlation technique. The change in the observed quadrupole interaction frequency with concentration can be described by a linear dependence on the axial ratioc/a in all cases. In the alloys with identical crystal structures the strength of thec/a dependence is independent of the solute, in contrast to the strength of the concentration dependence. In all cases where no phase transition occurs, the change in the electric field gradient with temperature follows the empirical relationV _zz (T)=V _zz(0) · (1–B·T ^3/2), where the coefficientB depends on the lattice structure, on the solute-solvent combination and on the concentration. The phase transitions ofInCd alloys at 293 K could clearly be seen as discontinuities in the temperature curves. A similar series of discontinuities observed around 116 K suggests the existence of a cubic low temperature phase.