Atomic displacements in dilute alloys of Cr, Nb and Mo

Kanzaki lattice static method is used to calculate the atomic displacements due to substitutional impurities in 3d (Cr) and 4d (Nb, Mo) metals. Wills and Harrison interatomic potential is used to calculate dynamical matrix and the impurity-induced forces up to second nearest neighbors. The calculated atomic displacements for 3d, 4d and 5d impurities in Cr (V, Mn, Fe, Ni, Nb, Mo, Ta and W), Nb (V, Cr, Mn, Fe, Zr, Mo, Ta and W) and Mo (V, Cr, Mn, Fe, Zr, Nb, Ta and W) are tabulated up to 10 NN’s. The strain field due to 3d impurities is least in Cr metal while it is larger in Nb and Mo metals. For 4d and 5d impurities the strain is larger in Cr metal than in Nb and Mo hosts. Similar trend is found for relaxation energies also.     

Strain field due to transition metal impurities in Ni and Pd

The strain field due to body centered substitutional transition metal impurities in Ni and Pd metals are investigated. The calculations are carried out in the discrete lattice model of the metal using Kanzaki lattice static method. The effective ion-ion interaction potential due to Wills and Harrison is used to evaluate dynamical matrix and the impurity-induced forces. The results for atomic displacements due to 3d, 4d and 5d impurities (Fe, Co, Cu, Nb, Mo, Pd, Pt and Au) in Ni and (Fe, Co, Cu, Ni, Nb, Mo, Pt and Au) impurities in Pd are given up to 25 NN’s of impurity and these are compared with the available experimental data. The maximum displacements of 4.6% and 3.8% of 1NN distance are found for NiNb and PdNb alloys respectively, while the minimum displacements of 0.63% and 0.23% of 1NN distance are found for NiFe and PdFe alloys respectively. Except for Cu, the atomic displacements are found to be proportional to the core radii and d state radius. The relaxation energies for 3d impurities are found less than those for 4d and 5d impurities in Ni and Pd metals. Therefore, 3d impurities may easily be solvable in these metals.     

New scientific opportunities for high pressure research by energy-dispersive XMCD

ABSTRACT

XMCD under pressure is used to study the magnetic properties of the transition metal (TM) systems for over 15 years. We present the technique and how it has been developed. The energy dispersive XAS spectrometer is particularly suited for these studies. The effect of pressure on TM magnetism is discussed. Recent studies performed at different edges illustrate the information that can be obtained through XMCD. Finally, some results obtained on TMs are presented, either at the L_II,III edges of 5d metals or at the K edge of 3d metals, which correspond to the energy ranges that can be probed when using diamond anvil cells for high pressure. Different cases are treated: pure 3d metals, alloys, magnetic insulator and inorganic compounds.     

Manipulating electronic and magnetic properties of black phosphorene with 4d series transition metal adsorption

We carry out first-principles calculations within density-functional theory to investigate the structural, electronic and magnetic properties of 4d transition metal (TM) decorated monolayer black phosphorene (BP). The results indicate that the TM adsorption on BP can have dilute magnetic semiconductor (DMS) properties. The spin polarized semiconducting state is realized in BP by adsorption of Y, Nb and Ru, while a half-metal state is obtained by Tc adsorption. In the case of two same types of TMs adsorption on BP, only [email protected] shows DMS state. In particular, two different types of TMs decorated BP can induce magnetic moments, localized mainly on the 4d TMs and the neighboring P atoms. Furthermore, the 4d TMs may enrich the electronic properties of BP, such as half-metallic, metallic and semiconducting features. These findings suggest that the 4d TM adsorbed BP can be used as a potential next-generation spintronics and magnetic storage material.     

Model calculations of anisotropic electron lifetimes due to dilute substitutional impurities in molybdenum

The de Haas-van Alphen technique forms a sensitive probe of the electronic structure of dilute alloys because of its dependence on the seattering rate in the forward direction. We report the results of a first principle model calculation of the scattering rate of dilute impurities in molybdenum which focuses on the anisotropy of the host wave function on the Fermi surface. This simplified model treats the impurity potential as an atomic potential screened by a Thomas-Fermi function. Substitutional impurities in bcc molybdenum have been studied using the Greens function (KKR) wave functions. The band structure calculated via the KKR method was fitted to a Fourier series representation in order to accurately determine a sufficiently large number of states on the Fermi surface. The KKR wavefunctions were used to calculate scattering rates for the substitutional impurity since the impurity potential can be best described in an angular momentum representation which is inherent to the Greens function method. Our detailed results, to be presented, suggest additional experiment to be done.     

Electric field gradients in cubic alloys

The theoretical investigations of electric field gradient (EFG) and asymmetry parameter (ν) for cubic dilute alloys are reviewed. The valence and size EFG's and the Sternheimer antishielding factor are discussed in detail. The calculations of EFG and ν for simple and transition metal (TM) dilute alloys of aluminium and copper, TM dilute alloys of vanadium and trinary dilute alloys of noble metals are summarized. It is emphasized that the size EFG is as important as the valence EFG to calculate the total EFG and ν, which are compared with the experimental values. An epilogue for further investigations is added.     

Electric field gradient in dilute vanadium alloys

The electric field gradient (EFG) and the asymmetry parameter due to transition-metal impurities Ti, Cr, Fe, Nb, Ta and W in a host metal V, have been calculated. The size effect contribution to EFG is estimated using the continuum theory of elasticity, and the valence-effect contribution is evaluated using the dielectric screening theory. It is found that the asymmetry parameter is zero in alloys with bcc structure and the valence-effect contribution dominates the size-effect contribution, which are novel features.     

Radiation damage in bcc metals studied by TDPAC

The time-differential perturbed angular correlation (TDPAC) method is an excellent tool for the study of radiation damage in metals and it has been applied successfully to many fcc metals. Recently, some investigations have been performed with bcc metals, where it is more difficult to obtain reliable results because the open lattice easily absorbs many impurities. After a short general introduction to the field, the power of the TDPAC method is demonstrated by showing in detail recent results obtained by our group in Bonn for the bcc metal tungsten. Finally, the present situation for all non-ferromagnetic bcc metals is summarized.     

Role of subsurface oxygen in oxide formation at transition metal surfaces

We present a density-functional theory trend study addressing the incorporation of oxygen into the basal plane of the late 4d transition metals (TMs) from Ru to Ag. Occupation of subsurface sites is always connected with a significant distortion of the host lattice, rendering it initially less favorable than on-surface chemisorption. Penetration starts only after a critical coverage theta(c), which is lower for the softer metals towards the right of the TM series. The computed theta(c) are found to be very similar to those above which the bulk oxide phase becomes thermodynamically more stable, thus suggesting that the initial incorporation of O actuates the formation of a surface oxide on TM surfaces.     

Magnetic 4d systems studied by implanted ions

By application of the perturbed -ray distribution method following heavy-ion reactions and recoil implantation techniques, we have found an experimental way of producing and investigating magnetic 4d states in metals. Strong 4d magnetism has been found for 4d ions in alkali metal hosts and in Pd hosts. In alkali metals, 4d ions reflect the phenomena of well-defined ionic ground states, orbital magnetism, mixed valence, and crystal field splittings smaller than theLS coupling. Magnetic 4d states in alkali metals cannot be described by one-electron approaches based on Anderson-type models, but requires an analysis in terms of many electron ionic configurations exhibiting basic features common to the physics of stable and unstable f stales in metals. In contrast, the local moment formation of 4d and 3d ions in Pd is governed by inter-atomic interactions of the magnetic d states with host d-band electrons, giving rise to spin magnetic behavior of the 4d impurity and to strong spin polarizations of the 4d electrons of the Pd host. Thus, the magnetism and electronic structure of 4d ions in metals exhibit qualitative differences in alkali metal hosts compared to Pd. The existence of magnetic 4d systems strongly depends on the 4d ion species and the host matrix, and on spin fluctuation rates or the corresponding Kondo temperatures. The results can be directly compared to theoretical work and also to the magnetic behavior of 3d ions in sp metal hosts and in hosts with d-band electrons.     

Screening of light impurities in simple metals

The Kohn-Sham density functional method is used to calculate self-consistent electron densities around H, He and Li impurities in jellium host corresponding to Li, Al and Mg metals. The differences in the density profiles for interstitial and substitutional impurities are investigated. Residual resistivities, relaxation energies and charge transfer in dilute alloys are evaluated.     

The high temperature resistivity of dilute alloys

Recently measured anomalies in the high temperature resistivity of dilute alloys (transition metals in copper) are interpreted on the basis of the Anderson model. Assuming that the anomalies are caused by phonons the Anderson hamiltonian extended to the case of many impurities is treated, electron-phonon coupling being included. Using the equation-of-motion technique for theGreen's functions, the free electron relaxation time, and the resistivity are calculated. The approximations consist in neglecting impurity correlations and taking into account only terms linear in the temperature and the impurity concentration. We find that in most cases the calculated additional resistivity caused by the impurities show the measuredT-dependance as related to the occurrence of magnetic moments of the impurities in the host metal.     

The electrical resistance of some lithium-magnesium alloys near the martensitic transformation

The electrical resistivity of four lithium-magnesium alloys with magnesium concentrations of 1.0, 5.0, 10 and 20 atomic percent has been measured as the specimens were slowly cooled from 300 K to ～3 K and warmed again to 300 K. From a hysteresis in the resistivity in the region of the martensitic transformation the M_s temperatures were found. M_s increases ～5 K per atomic percent of added magnesium and, while in agreement with Dugdale and Gugan the martensite in the dilute alloy is less resistive than the high temperature (bcc) phase, it has a larger resistivity in three less dilute alloys.     

Effects of intercrystallite impurity adsorption on the brittleness of a metal in a liquid

Results are given on the effects of intercrystallite adsorption of impurities in the solid metal on the brittleness in contact with liquid metals. The results can be used to develop methods of protection by microalloying of the solid metal, and they can be used with other evidence to check some existing ideas on the atomic mechanism of liquid-metal embrittlement.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, Vol. 16, No. 7, pp. 7–13, July, 1973.We are indebted to V. M. Demin for assistance in the experiments with A1 alloys.     

Calculated elastic constants of dilute alloys based on bcc metals

The elastic constants of dilute alloys based on bcc metals have been calculated using the Green’s function method obtaining explicit expressions for change in elastic constants in terms oft-matrix. The crystal impurity problem is discussed within an impurity model containing central and non-central force constant changes extended up to second neighbours of the impurity. The effect of volume change on elastic constants and a contribution from electron pressure term are considered. Numerical results for changes in three elastic moduli have been presented for a number of dilute alloys based on Mo, Nb, W, Ta and V.     

Conversion electron Mössbauer spectroscopy of 57Fe implanted in d-metals

A study of ⁵⁷Fe implanted into 3d, 4d and 5d metallic hosts was performed. Hyperfine interactions of Fe in implanted samples and fast quenched dilute alloys were found comparable.     

铜铁稀磁合金中铁磁杂质之间相互作用对低温热电势的影响

本文提出在铜铁稀磁合金中高浓度铁磁杂质之间的相互作用对低温热电势的影响巨大, 基于耦合杂质理论, 得出了高浓度铜铁稀磁合金的热电势在4-100 K的温度范围内随温度变化的理论曲线. 理论曲线与铁杂质浓度含量为0.1%(at) Fe, 0.13%(at) Fe和0.15%(at) Fe原子百分比的铜铁合金热电势实验值符合, 为推动低温铜铁稀磁热电偶的应用提供了理论分析基础.     

Charge redistribution and phonon entropy of vanadium alloys

The effects of alloying on the lattice dynamics of vanadium were investigated using inelastic neutron scattering. Phonon densities of states were obtained for bcc solid solutions of V with 3d, 4d, and 5d transition metal solutes, from which vibrational entropies of alloying were obtained. A good correlation is found between the vibrational entropy of alloying and the electronegativity of transition metal solutes across the 3d row and down columns of the periodic table. First-principles calculations on supercells matching the experimental compositions predicted a systematic charge redistribution in the nearest-neighbor shell around the solute atoms, also following the Pauling and Watson electronegativity scales. The systematic stiffening of the phonons is interpreted in terms of the modified screening properties of the electron density around the solutes.     

Properties of Heusler-type materials Fe2TSi and FeCo2Si

A number of 3d, 4d and 5d elements are substituted into Fe₃Si in an attempt to form Heusler-like alloys. It is found that with the heat treatment followed, only the 3d elements V, Mn and Co form Heusler alloys. Substitution of the other elements produces polyphase materials. For such elements the limits of solubility in Fe₃Si are determined. For the Heusler alloys the data on degrees of disorder, hyperfine fields and magnetization are presented. These studies, in addition, test the already known site preferences of the transition metal impurities in Fe₃Si at high impurity concentrations.     

Green's function calculations of the hyperfine interaction for impurities in metals andfor metallic interfaces

We present local density functional calculations for magnetic impurities andmagnetic monolayers in non-magnetic metals. The calculations employ a multiple scattering (KKR) Green's function method for impurities in the bulk andfor ideal surfaces and interfaces. In particular we discuss the moment formation of 3d and4d impurities in alkali andnoble metals. Special emphasis is put on an accurate calculation of the host polarization around 3d impurities in Cu andPd. While the calculated impurity hyperfine fields in Cu contain rather large errors due to the local density approximation, the induced fields of the Cu atoms agree very well with experiments. We also present similar calculations for magnetic monolayers andthe corre-sponding induced host polarization in Cu andPd.