Hall-Effekt und spezifischer elektrischer Widerstand flüssiger Übergangsmetalle

The Hall-coefficient and the electrical resistivity of liquid transition metals and their alloys with mono- and polyvalent simple metals have been measured with a sensitiveac current-ac magnetic field method. The transport properties of liquid transition metals are quite different from the well known behavior of liquid simple metals. The pure liquid metals La, Ce, Pr, Nd and U and also a great number of alloys of transition metals with simple metals show a positive sign of the Hall-coefficient. For alloys of transition metals with polyvalent simple metals we observed negative temperature coefficients of the electrical resistivity over large concentration ranges. This behavior can be understood by a modified form of the Faber-Ziman formula for the electrical resistivity of liquid metals.     

Theory for superconductivity in amorphous transition metals

A theory is presented for superconductivity in amorphous transition metals. It is shown that in contrast to simple metals for transition metals the changes in the phonon spectrum, in the electronic density of states and in the electronic matrix elements which result from strong lattice disorder can enhance as well as decreaseT _c. The numerical results for the superconducting transition temperatureT _c of amorphous 4d-and 5d-transition metals agree well with the experimental results.     

Pressure effect on the melting point of alkali metals

The mean-square displacement of alkali metals is studied theoretically using our local Heine-Abarenkov-type model potential in the perturbational scheme. The temperature-dependent mean-square displacement of alkali metals decreases as function of the compressed volume. Lindemann's criterion for melting x_m, which is defined as the ratio of two times the root-mean-square displacement to the nearest-neighbour distance, is found to be nearly constant for five alkali metals. The volume effect on the melting temperature of alkali metals is studied by keeping x_m constant. The obtained melting curve increases as function of the compressed volume and are qualitatively in good agreement with the observed tendency for alkali metals.     

Twinning propensity in nanocrystalline face-centered cubic,body-centered cubic,and hexagonal close-packed metals

The nanotwinned structures in metals exhibit the unique combination of physical properties. The unifying approach is developed that can be applied to nanocrystalline (nc) materials with different crystal structures. It is used to make a bridge between microscopical mechanisms of twin nucleation and macroscopic characteristics of the twinning and calculate them. The grain size range of the nanotwinning propensity, the grain size of its peak, and the requisite external twinning stress are calculated for the nc face-centered cubic metals Al, Cu, Ni, Pd, Au, Ag, for nc body-centered cubic metals Ta, Fe, Nb, Mo, and for hexagonal close-packed nc metals Co, Zr, Mg, Ti.     

The effective ion-ion interaction of heavy alkali metals

The effective ion-ion interaction for the heavy alkali metals is calculated by a full non-local model potential, including exchange and correlation in the screening according to Vashishta and Singwi and in the RPA. The inclusion of the s-d hybridization effects merely following Harrison's theory for transition metals turns out to be inadequate for these metals.     

The contribution of 5d electrons to the saturation magnetic moments and magnetic hyperfine fields in the heavy rare earth metals

The main results of a model for 5d electrons in the heavy rare earth metals are presented. The model involves the use of wave functions based on published analyses for 4fⁿ5d6s² atomic configurations, and the spreading of each of these energy levels uniformly over a band of width W in the metals. Excess saturation magnetic moments above those of the tripositive ions can be explained by the model with W in the range 0.84±0.16eV in the five metals Gd, Tb, Dy, Er and Tm. The magnetic hyperfine fields in the metals include negative contributions from the 5d electrons which have been shown to amount to about ?250koe in Gd, Er and Tm.     

Anomalous antiferromagnetic structures in metals

The many-sublattice antiferromagnetic NNSS and NNNSSS structures may be stable in metals with isotropic indirect exchange provided it is strongly non-Heisenbergian (e.g. metals with a quasi-one-dimensional electron energy spectrum). This makes it possible to explain other anomalies of metals of the CeSb type by the non-Heisenberg exchange. Under certain conditions it may cause the canted two-sublattice structure to be most energetically favoured in isotropic metals of the GdMg type.     

Tc map and superconductivity of simple metals at high pressure

We calculate T_c map in region of weak electron–phonon coupling based on simple phonon spectrum. By using linear-response method and density functional theory, we calculate phonon spectra and Eliashberg functions of simple metals under pressure. Based on the evolutions of superconducting parameters of simple metals on the T_c map with increasing pressure, we find that there are two different responses to pressure for simple metals: (1) enhancing electron–phonon interaction λ such as for La and Li, (2) increasing phonon frequency such as for Pb, Pt. The λ threshold effect is found, which origins from the competition between electron–phonon interaction and electron–electron Coulomb interaction and is the reason why T_c of most superconductors of simple metals are higher than 0.1 K.     

On the mechanical stability of bcc transition elements and alloys

A volume independent and a volume dependent lattice energy function involving short-range interatomic potentials were able to be fitted to the elastic constants, cohesive energy, lattice parameter and for the latter function to the vacancy formation energy and bcc-fcc lattice stability energy, as well, for fcc metals and bcc alkali metals, but not to the cohesive energy and C' elastic constant of bcc transition metals. The assumption that directional, but partial, covalent bonds exist between nearest-neighbors in the bcc transition elements provides an explanation for the latter results and in addition explains the identical dependence of C' and the bcc-fcc lattice stability upon N_d, where N_d is the average number of d electrons, for the bcc transition metals and alloys. Both the mechanical and thermodynamic stability of the bcc structure for transition metals and all transition metal alloys disappears for 5 ? N_d > 2 and <?1.     

Investigation of the formation of the electron structure of metallocarbonic nanoforms

Model samples of nanostructures are synthesized with the use of transition metals, with a different number of d electrons and sp elements of groups II and III with a different number of valence p electrons, as modifiers. The activity of nanostructure synthesis is investigated depending on the addition of sp elements. A procedure is developed for determining the atomic magnetic moment of the d metals and the change in the distances between atoms of the metal and the sp element via the parameters of the X-ray photoelectron spectrum of transition metals, which allows the degree of hybridization of valence electrons in the chemical bond of adjacent atoms (Me-X) to be determined. As a result of the investigation the laws of nanoform growth are found which facilitate the development of new directions in the synthesis of nanostructures with unique properties.     

Temperature dependence of the electrical resistivity in amorphous metals

In amorphous metals the electrical resistivity increases linearly in the temperature range from 2 to 40 K. This result differs fundamentally from the nonlinear behaviour known for crystalline metals and it suggests the conduction electrons not to be scattered by the vibrations of the amorphous point lattice. The temperature dependent part of the resistivity in amorphous metals is explained with scattering of conduction electrons by fluctuations ofp-electrons.     

d Electron momentum densities for position annihilation in transition metals

The relative contribution of 3d electrons to the momentum densities for positron annihilation in the iron series transition metals are calculated, using the atomic Hartree-Fock-Slater orbitals. A discussion is given of the observed systematics. The per electron contribution to the angular correlations is found to decrease with the filling up of the d shell. The high momentum components are found to be relatively enhanced in case of higher Z metals. The built in spin dependence of the electron HFS wavefunction is reflected in the calculated curves.     

Coexistence of ferro- and antiferromagnetism — A spin fluctuation theory

The coexistence of and transition between ferro- and antiferromagnetism in itinerant electron system are investigated by extending the spin fluctuation theory of ferromagnetic metals by Usami and Moriya. Calculation is made on a model density of states, which simulates the one for d metals with a body centered cubic crystal structure. The result shows that the wavevector-dependent susceptibility χ_q has a two peaks at q = 0 and q = Q for the suitable choice of parameters and the coexistence is realized when the amplitude of spin fluctuation takes a proper value. Paramagnetic susceptibility of this system is also discussed.     

Orpa calculation of structure factors of liquid alkali metals using CHS as reference system

Calculations of structure factors of liquid alkali metals are presented in the optimized random phase approximation with charged hard spheres as reference. The method avoids the artificial truncation of the electron mediated attractive term after q = 2k_f and produces good temperature dependent structure factors for these liquid metals.     

Laser synthesis of nitrides on the surface of refractory metals immersed in liquid nitrogen

In this paper we describe an approach for the formation of composite layers on the surface of refractory metals. We show that laser radiation on refractory metals (Ti, V, Zr, Mo, Hf, Ta, and W) immersed in liquid nitrogen can provide a chemical synthesis of nitride phases on the surface of metals. The metals were subjected to pulsed laser radiation with a wavelength of 1.06 μm. The power density ranged from 10⁴ to 10⁹ W cm⁻². The synthesis of nitrides began with the formation of Me_xN_y (x > y) phases with low contents of nitrogen. When the melting point was reached at the metal surface, the quantity of MeN phases increased sharply. Study of the melting zone showed that it contained a non-uniform distribution of nitride phases. The quantity of nitrides was a maximum on the surface and decreased with the increase of the depth of melting zone. Due to the high-cooling rates, titanium nitride crystallized in the form of columns. Maximum microhardness in the Ti surface layer was up to 20,000 MPa.     

Model pseudopotentials and electronic properties of non-transition metals

Two new model pseudopotentials for electron-ion interaction in metals are proposed which contain a single adjustable parameter r_c, the radius of the ion core. The models are used in the evaluation of several properties like electrical resistivity (liquid and solid metals), thermoelectric power, electron dispersion, Fermienergy, density of states and electronic susceptibilities of certain non-transition liquid metals. The obtained results are largely satisfactory with available theoretical and experimental values. The study reveals that the present model pseudopotentials have improved in most of the cases the previous results of other one parameter models.     

Microscopic theory of covalent-ionic transition at metal-semiconductor interfaces

The microscopic mechanism responsible for the reduction of Schottky barrier heights at interfaces between metals and covalent semiconductors is not effective at similar interfaces between metals and ionic semiconductors. The critical polarizability ?_cat which the transition between one regime and the other takes place is calculated theoretically to be 7, in good agreement with experimental values of 5 to 6.     

Ablation yield and angular distribution of ablated particles from laser-irradiated metals: The most fundamental determining factor

Five metals (Zn, Cu, Ni, Ti, and Mo) were irradiated with 150 shots of a Q-switched Nd:YAG pulsed laser in a vacuum of 10⁻³ torr. The ions projected out of the laser-produced plasma (LPP) plume were detected by CR-39 detectors positioned at −15°, 0°, 30°, 60°, and 90° with respect to the target-surface normal at a distance of 5 cm from the target in each case. The angular distribution of LPP ions, which is characterized by the exponent n of cosⁿ θ distribution, is given by n = 2.5-11 for the five target metals. The value of the exponent n has no systematic correlation with the square-root of atomic mass of the target metals but exhibits systematic dependence on the room temperature Debye-Waller's thermal parameter B or the mean-square amplitude of atomic vibrations 〈u²〉. Likewise, the ablation yield (atoms/shot) of the twelve target metals investigated by Thestrup et al. (2002) [8] under identical irradiation conditions is a function of the room temperature B-factor or 〈u²〉.