Atomic ordering and ferromagnetism in binary alloys

Atomic and magnetic ordering in binary alloys are studied within the mean field approximation. The influence of magnetism on the spatial order-disorder critical temperature and, conversely, the influence of chemical order on the Curie temperature are analyzed in detail. Phase diagrams for various cases are presented. In particular we find that the interplay of the two order parameters yields in some cases unusual sequences of phases as a function of temperature. For example we obtain a possible sequence with increasing temperature of spatially ordered ferromagnet → spatially ordered paramagnet → spatially disordered ferromagnet → disordered paramagnet.     

X-ray photoelectron spectroscopy and magnetism of Mn1−x Al x alloys

X-ray photoelectron spectroscopy (XPS), magnetization and magnetic susceptibility of Mn_1−x Al _x (x = 0.0, 0.2, 0.4, 0.5, 0.6, 0.7) alloys are reported. X-ray diffraction measurements showed that all investigated samples have the same crystallographic structure as the parent compound (AuCu₃-structure type). The alloys are disordered for x ≤ 0.5, but become almost crystallographically ordered for higher Al concentration. This change in the crystallographic order is reflected both in the magnetization and Curie temperature values. The exchange interaction is ferromagnetic between the pairs of the near-neighbour Mn-Ni and Ni-Ni magnetic moments and antiferromagnetic for Mn-Mn pairs. The last one is present only in the disordered alloys, which leads to smaller values of the magnetization of these alloys in comparison with the ordered ones. The Mn magnetic moment has the fully ordered value of 3.2 μB in all investigated alloys. The decrease of the Ni magnetic moment as the Al concentration increases may be explained by the hybridization of the Ni 3d and Al 3sp states, which leads to a partial filling of the Ni 3d band. The magnetic susceptibility measurements pointed out the existence of spin fluctuations on Ni sites.      

Pressure effect on magnetic moments in ordered Ni3Mn and disordered Ni100−x Mn x alloys: ab initio calculation and experiment

We have revealed a substantial difference in the pressure behavior of magnetization of the ordered Ni₃Mn and the disordered Ni₇₅Mn₂₅ and Ni₈₀Mn₂₀ alloys in the pressure range up to 1.2 GPa. To explain in detail the peculiarities of magnetic properties of the Ni-rich NiMn alloys, the reference electronic structure of the alloys was calculated using the tight-binding linear muffin-tin orbital approach. The effect of disorder was described by the coherent potential approximation. The theoretical ab initio calculations (with changes of the lattice parameters up to 1%) elucidated the pressure stability of the magnetic Mn moments and revealed that the very pronounced decrease in the magnetization of the disordered alloys under pressure is caused by the relatively small change in portion of the Mn moments with parallel and anti-parallel orientation with respect to the total moment. The quantitative agreement with experiment has been reached for the pressure parameters dln M/dP.     

Study of optical response in disordered alloys using the generalized recursion in augmented space: Application to ferromagnetic FeCo alloy

We propose and briefly describe the generalized recursion in augmented space using a minimal TB-LMTO basis set for the calculation of configuration averaged current response functions in disordered binary alloys. Since disorder in the current terms is off-diagonal and non-separable, single-site mean-field approaches are unable to deal with it without further approximations. The augmented space approach is ideally suited for such situations and the generalized recursion proposed by Viswanath and Müller provides a fast and accurate O(N) technique for the actual calculations of the configuration averaged susceptibilities. We have applied the method to the disordered FeCo alloy. The results agree reasonably well with available experimental data on ordered versions of both the alloy systems, with extra broadening due to disorder induced lifetime effects.     

57Fe Mössbauer spectroscopy on FePt invar alloys

From ⁵⁷Fe Mössbauer effect investigations on disordered FePt-Invar alloys we determine the concentration dependence of both the mean isomer shift and the mean magnetic hyperfine field. Evaluating these changes in terms of charge and spin densities at the nuclei and combining the results with X-ray investigations we find the electronic state of the iron atoms being 3d⁷4s¹ in these alloys. We present a “magnetic” phase diagram and discuss the influence of the martensitic transformation.     

Packing of elastic wires in spherical cavities

We investigate the morphologies and maximum packing density of thin wires packed into spherical cavities. Using simulations and experiments, we find that ordered as well as disordered structures emerge, depending on the amount of internal torsion. We find that the highest packing densities are achieved in low torsion packings for large systems, but in high torsion packings for small systems. An analysis of both situations is given in terms of energetics and comparison is made to analytical models of DNA packing in viral capsids.     

Electronic structure of disordered titanium monoxide TiO<Subscript><Emphasis Type="Italic">y</Emphasis></Subscript> depending on stoichiometry

The electronic structure of disordered nonstoichiometric titanium monoxide TiO _y depending on the oxygen content has been studied by the supercell method in the DFT-GGA approximation with the use of pseudo-potentials. An increase in the oxygen content in TiO _y leads to a decrease in the electron density of states near the Fermi level. The calculation of the enthalpy of formation of the ordered and disordered phases has shown that the disordered phase TiO _y is more energetically favorable than the phase without the TiO structural vacancies but is less favorable than the ordered Ti₅O₅ phase. The stability of the disordered phase increases with the oxygen content.     

Elastic moduli of nanocrystalline binary Al alloys with Fe,Co, Ti,Mg and Pb alloying elements

The paper studies the elastic moduli of nanocrystalline (NC) Al and NC binary Al–X alloys (X is Fe, Co, Ti, Mg or Pb) by using molecular dynamics simulations. X atoms in the alloys are either segregated to grain boundaries (GBs) or distributed randomly as in disordered solid solution. At 0 K, the rigidity of the alloys increases with decrease in atomic radii of the alloying elements. An addition of Fe, Co or Ti to the NC Al leads to increase in the Young’s E and shear μ moduli, while an alloying with Pb decreases them. The elastic moduli of the alloys depend on a distribution of the alloying elements. The alloys with the random distribution of Fe or Ti demonstrate larger E and μ than those for the corresponding alloys with GB segregations, while the rigidity of the Al–Co alloy is higher for the case of the GB segregations. The moduli E and μ for polycrystalline aggregates of Al and Al–X alloys with randomly distributed X atoms are estimated based on the elastic constants of corresponding single-crystals according to the Voigt-Reuss-Hill approximation, which neglects the contribution of GBs to the rigidity. The results show that GBs in NC materials noticeably reduce their rigidity. Furthermore, the temperature dependence of μ for the NC Al–X alloys is analyzed. Only the Al–Co alloy with GB segregations shows the decrease in μ to the lowest extent in the temperature range of 0–600 K in comparison with the NC pure Al.     

Theory of the existence of a two-phase region in ternary ordered fcc alloys

The limiting temperatures of the two-phase region in ternary ordered fcc alloys of the quasibinary B₃A-B₃D system are found on the basis of equality of the chemical potentials of the components of the ordered and disordered phases (in the Gorskii-Bragg-William approximation). The effect of the relative magnitudes of the three ordering energies on the nature of the phase diagrams of the ternary ordered alloy is analyzed.Translated from Izvestiya VUZ. Fizika, No. 7, pp. 54–60, July, 1970.     

Half-metallicity and onsite Hubbard interaction on d-electronic states: a case study of Fe2NiZ (Z = Al,Ga, Si,Ge) Heusler systems

DFT-based structural optimisations of Fe₂NiZ (Z?=?Al, Ga, Si, Ge) Heusler compounds confirm the stability of these alloys in F-43m phase. While defining the electronic structure, onsite Hubbard approximation scheme for exchange correlations predicted better results than the generalised gradient approximation. Calculated band structure and densities of states together with spin magnetic moments designate the half-metallic character of these alloys. Indirect band gaps, 1.2?eV for Fe₂NiAl, 0.98?eV for Fe₂NiGa, 1.3?eV for Fe₂NiSi and 1.1?eV for Fe₂NiGe in spin-down states are observed. The ferromagnetic spin moments amount to an integral value of 5μB for (Al, Ga) and 6μB for (Si, Ge) systems with a maximum contribution from transition metal atom (Fe). To forecast the possible turnout of the thermopower, Seebeck coefficients, electrical and thermal conductivities are calculated, which directly hints the thermoelectric response of these materials. This study creates a possibility of these alloys in thermoelectrics and spintronics.     

The magnetic properties of disordered Fe-Al alloy system

Using the effective field theory with a probability distribution technique that accounts for the self-spin correlation functions, the magnetic properties of disordered Fe-Al alloys on the basis of a site-diluted quantum Heisenberg spin model are examined. We calculated the critical temperature and the hysteresis loops for this system. We find a number of characteristic phenomena. In particular, the effect of concentration c of magnetic atoms and the reduced exchange anisotropic parameter η on both the critical temperature and magnetization profiles are clarified.     

FP-LMTO method to calculate the structural,thermodynamic and optoelectronic properties of SixGe1−xC alloys

The structural and electronic properties of the ternary Si_xGe_1?xC alloys have been calculated using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory within both local density approximation (LDA) and generalised gradient approximation (GGA). The calculated equilibrium lattice constants and bulk moduli are compared with previous results. The concentration dependence of the electronic band structure and the direct and indirect band gaps are investigated. Using the approach of Zunger and co-workers, the microscopic origins of the band gap bowing are investigated also. Moreover, the refractive index and the optical dielectric constant for Si_xGe_1?xC are studied. The thermodynamic stability of the alloys of interest is investigated by means of the miscibility. This is the first quantitative theoretical prediction to investigate the effective masses, optical and thermodynamic properties for Si_xGe_1?xC alloy, and still awaits experimental confirmations.     

Temperature and concentration dependences of the electrical resistivity for alloys of plutonium with americium under normal conditions

The temperature and concentration dependences of the electrical resistivity for alloys of americium with plutonium are analyzed in terms of the multiband conductivity model for binary disordered substitution-type alloys. For the case of high temperatures (T > Θ_D, Θ_D is the Debye temperature), a system of self-consistent equations of the coherent potential approximation has been derived for the scattering of conduction electrons by impurities and phonons without any constraints on the interaction intensity. The definitions of the shift and broadening operator for a single-electron level are used to show qualitatively and quantitatively that the pattern of the temperature dependence of the electrical resistivity for alloys is determined by the balance between the coherent and incoherent contributions to the electron-phonon scattering and that the interference conduction electron scattering mechanism can be the main cause of the negative temperature coefficient of resistivity observed in some alloys involving actinides. It is shown that the great values of the observed resistivity may be attributable to interband transitions of charge carriers and renormalization of their effective mass through strong s-d band hybridization. The concentration and temperature dependences of the resistivity for alloys of plutonium and americium calculated in terms of the derived conductivity model are compared with the available experimental data.     

First-principles investigations on thermodynamic properties of the ordered and disordered Si0.5Ge0.5 alloys

The structure, formation energy, and thermodynamic properties of Si_0.5Ge_0.5 alloys are investigated through first-principles method. The ordered and disordered structures of Si_0.5Ge_0.5 compounds are considered. Our results show that thermodynamic instabilities of Si_0.5Ge_0.5 alloys at 0 K can be judged from the calculated formation energy. However, the alloy might be prepared at specified environment owing to the entropy effects considered. Moreover, the temperature dependence of the heat capacity, Debye temperature and thermal expansion coefficient of ordered and disordered structures are discussed.     

Electronic structure of disordered Pd3Fe

The electronic structure of disordered Pd₃Fe is studied within an almost self-consistent KKR-CPA procedures. Our starting point are the self-consistent potentials for the ordered ferromagnetic Pd₃Fe obtained by the LMTO method. We perform the ferromagnetic calculation and examine the influence of disorder on the electronic structure of this alloy through the analysis of the Bloch spectral functions and densities of states and compare our results with experiment. We also propose a mechanism for the formation of magnetic moments in ferromagnetic alloys.     

Comparing mean field and Euclidean matching problems

Combinatorial optimization is a fertile testing ground for statistical physics methods developed in the context of disordered systems, allowing one to confront theoretical mean field predictions with actual properties of finite dimensional systems. Our focus here is on minimum matching problems, because they are computationally tractable while both frustrated and disordered. We first study a mean field model taking the link lengths between points to be independent random variables. For this model we find perfect agreement with the results of a replica calculation, and give a conjecture. Then we study the case where the points to be matched are placed at random in a d-dimensional Euclidean space. Using the mean field model as an approximation to the Euclidean case, we show numerically that the mean field predictions are very accurate even at low dimension, and that the error due to the approximation is O(1/d ² ). Furthermore, it is possible to improve upon this approximation by including the effects of Euclidean correlations among k link lengths. Using k=3 (3-link correlations such as the triangle inequality), the resulting errors in the energy density are already less than at . However, we argue that the dimensional dependence of the Euclidean model's energy density is non-perturbative, i.e., it is beyond all orders in k of the expansion in k-link correlations. Received: 1st December 1997 / Revised: 6 May 1998 / Accepted: 30 June 1998     

Surface order in body-centered cubic alloys

Free (100)-surfaces of body-centered cubic binary alloys are studied in a parameter range where the bulk turns from the ordered B2-phase to the disordered A2-phase. A model is chosen that describes iron-aluminium alloys in a fairly realistic way. Mean field treatments and Monte Carlo investigations both show that under certain circumstances the surface remains ordered far above the bulk disordering temperatureT _c, though the surface order parameter and the surface susceptibility exhibit a singularity atT _c with critical exponents characteristic for the ordinary transition. One finds, that if the surface is nonstoechiometric and different layers are not equivalent with respect to perfect bulk ordering, this induces an effective ordering field at the surface. Finally surface potentials are introduced into the model. Realistic values are determined by mean field considerations from experimental data and their effect on the surface is discussed.     

Donor ordering and the statistics of quantum dot level spacings and widths from full 3D self-consistent electronic structure

Using full 3D self-consistent electronic structure calculations of small (electron numberN 100) lateral quantum dots formed on GaAs–AlGaAs HEMT devices we calculate the statistics of level spacings Δε_pand tunneling coefficients Γ_pbetween leads and confined states of the dot. We employ random and ordered donor layer charge distributions, the latter generated through Monte Carlo variable range hopping simulations, as well as a homogeneous (jellium) ionic charge distribution, and examine the effects on these statistics.It has recently been argued that the statistics of the level spacings and widths follow from random matrix theory when the Hamiltonian is described by the Gaussian orthogonal ensemble (GOE) for zero magnetic fieldB, and by the Gaussian unitary ensemble (GUE) forBsufficiently large to break time reversal symmetry. Specifically it is argued that when the dot wave functions are expanded in an arbitrary basis the expansion coefficients, according to the postulate of Porter and Thomas, are uniformly distributed in Hilbert space.In our calculation we obtain statistics of level spacings and widths by generating many configurations of disordered and ordered donor charge. This corresponds to the experimental situation of thermal cycling of the device. We find that a pronounced transition occurs in the level spacing statistics between the completely disordered donor layer ensemble, which seems to be well described by random matrix theory, and the ordered ensemble which is dominated by secular variations in the coefficients. In particular, a shell structure in the levels, which results from approximate parabolicity in the self-consistent confining potential, is observed. This, and the effects of symmetry under inversion and azimuthal symmetry, are speculated to undermine level repulsion and result in Poisson statistics for the levels here at the band edge.Finally we find that distortions in the dot shape are markedly less significant in varying the widths (and level spacings) than calculations based on a hard wall potential for the dot predict. This suggests that the notion of invariant atomic structure for sufficiently small dots is not invalidated by the randomness inherent in donor positions and shape distortion but, on the contrary, a systematic study of dot structure is possible.     

替代式合金系统的电阻率

本文将文献[1]的无序晶态合金电阻率理论推广到包含长程有序的系统,从而建立了适用于晶态金属,无序及有序替代式合金的Ziman型电阻率理论。根据这个理论我们详细讨论了这类系统电阻率的温度依赖性。文中着重指出:合金系统结构因子的超结构峰对电阻率有重要贡献。这个贡献在低温下是一个T²项,它比电子-电子散射引起的T²项大得多,因而合金系统电阻率在T<<Θ(Θ是德拜温度)时有ρ≈ρ₀+ρ_a(T/Θ)²+ρ_i(T/Θ)⁵的形式。据此,许多A-15化合物正常态电阻率在低温下的反常行为很容易解释。作为例子,我们将低温电阻率的理论表达式与V₃Si的测量值作了比较,符合得很好。     

Surfaces with quenched and annealed disordered charge distributions

We consider surfaces with disordered charge distribution. The disorder can be caused by mobile charges, as for example in mixed lipid bilayers, or by weakly charged surfaces where charge regulation takes place (e.g. carboxyl groups). Using Monte-Carlo simulation methods we find for quenched as well as annealed disordered charge distributions counterion densities close to the surface that are significantly larger than for ordered regularly spaced surface ions. Our field-theoretic results agree well with results obtained from Monte-Carlo simulations of the system. Furthermore, we obtain expressions for the effective interaction between charged colloids and charged rods close to a charged surface and discuss the effect of the surface-ion mobility and polarization charges on the interaction. In general, polarization effects as well as surface-ion mobility lead to a weakening of the effective interaction between charged objects.