Structural asymmetry in liquid Fe–Si alloys

The thermodynamic properties and microscopic structure of liquid Fe–Si alloys at 1873 K were studied by using the regular associated solution model. The model was utilized to determine the complex concentration in a regular associated solution of Fe, Si and Fe₂Si. The complex concentration was then used to calculate the integral excess free energy of mixing, activity, concentration fluctuations in the long-wavelength limit, S_CC (0), and the Warren–Cowley short-range parameter α ₁. The analysis suggests that heterocoordination leading to the formation of complex Fe₂Si is likely to exist in the liquid and is of a strongly interacting nature. The theoretical analysis reveals that the alloy is more ordered towards the Fe-rich region. The observed asymmetry in the properties of mixing of Fe–Si alloys in the molten state is successfully explained on the basis of the regular associated solution model.     

Disorder in liquid Cu–Pd alloys

The disorder in thermodynamic and microscopic structure of liquid Cu–Pd alloy at 1350?K has been studied using regular associated solution model. For this, we have calculated free energy of mixing (G_M ), activity (a), concentration fluctuation in long wavelength limit [S_CC (0)] and chemical short-range order parameter (α ₁) of liquid Cu–Pd alloy at 1350?K. The energetic and structural asymmetry of liquid Cu–Pd alloys has been successfully explained on the basis of regular associated solution model.     

Inhomogeneity in structure of MgPb liquid alloy

The concentration dependent asymmetry in mixing properties of MgPb liquid alloys at 973 K has been investigated on the basis of regular associated solution model. The analysis suggests that heterocoordination leading to the formation of chemical complex Mg₂Pb is likely to exist in the melt.     

Anomaly in mixing properties of lithium–magnesium liquid alloy

The concentration dependent asymmetry in mixing properties of LiMg liquid alloys at 1000?K has been investigated on the basis of regular associated solution model. The analysis suggests that heterocoordination leading to the formation of chemical complex Li₂Mg is likely to exist in the melt.     

Phase separation in Na–K liquid alloy

The quasi-chemical expression for weakly interacting binary alloy has been applied to obtain energy parameters and their temperature derivatives for Na–K liquid alloy at 384?K. These energy parameters have then been used to calculate thermodynamic functions, such as free energy of mixing, heat of mixing, entropy of mixing and microscopic functions, such as concentration fluctuation in long wavelength limit, Warren–Cowley short-range order parameter, ratio of mutual and self-diffusion coefficients. The analysis reveals that the energy parameters are temperature dependent and the Na–K liquid alloy at 384?K is a weakly interacting homocoordination system. The observed thermodynamic properties of Na–K alloy in molten state have successfully been explained by assuming Na₂K complex on the basis of the quasi-chemical formalism for a weakly interacting system.     

Chemical Structure of Fe<Subscript>78</Subscript>B<Subscript>13</Subscript>Si<Subscript>9</Subscript> Alloy Surface Layers in the Solid and Liquid States

The chemical structure of Fe₇₈B₁₃Si₉ alloy in the solid and liquid states and local atomic environment are studied in situ by X-ray photoelectron spectroscopy (XPS). The chemical bonds between elements in the melt are analyzed during a temperature increase. Two temperature regions are identified. The liquid surface in the first temperature region is shown to contain clusters of Fe-Si and (Fe-O _x )-Si types. In the second one, clusters of Fe-B and (Fe-O _x )-B types dominate. It is impossible to determine the composition of the clusters definitively using XPS data only. A jump-like change in the composition of the surface layers of the melt is detected, which is interpreted as structural transformations within the liquid state.     

Alloying effects of the elements with a positive heat of mixing on the glass forming ability of Al-La-Ni amorphous alloys

The effects of Sn and Ga additions on the glass forming ability(GFA)of(Al86La5Ni9)100 xSnx(x=0,0.2,0.3,0.5,0.7,1 and 2at.%)and(Al86La5Ni9)100 xGax(x=0,0.2,0.5,1 and 1.5 at.%)alloys were systematically investigated.Unlike common microalloying methods,both Sn and Ga have a positive heat of mixing with the main component of Al.Our analysis confirmed that proper Sn addition can suppress the strong formation ofα-Al and enhance the GFA due to the positive heat of mixing between Sn and Al and the large difference in their atomic sizes.While the addition of Ga to the base alloy acted as the nucleation cites forα-Al and accelerated precipitation of theα-Al phase,thus deteriorating the GFA.     

Structural investigation of Si0.5Ge0.5 alloy for optoelectronic applications: Ab initio study

The structural, electronic and optical properties of the binary silicon–germanium alloy have been investigated using the projector augmented-wave (PAW) calculations with a powerful VASP package (Vienna ab initio simulation package). The structural properties of Si_0.5Ge_0.5 alloy have been calculated using total energy calculations and compared with our empirical model of bulk modulus. The electronic band structure and density of state of Si_0.5Ge_0.5 alloy show that the conduction band minimum (CBM) is located at the X point and the valence band maximum (VBM) is located at the Г point, resulting in indirect (Г–X) energy band gap of 0.48 eV. The results of the refractive index and optical dielectric constant of Si_0.5Ge_0.5 alloy are also obtained. The PAW's results are in good agreement with experimental, theoretical and our model results.     

Solid immiscibility and liquid structure in the Ga2(SexTe1−x)3 alloy system

Differential thermal analysis and X-ray diffraction studies of the system Ga₂(Se_xTe_1?x)₃ are reported and correlated with measurements of the electrical conductivity in the liquid state. The experiments reveal that Ga₂Te₃ and Ga₂Se₃ do not form a continuous series of pseudo-binary solid solutions but exhibit solid state immiscibility in the range 0.50 ? x ? 0.90. The composition dependence of the conductivity of the liquid alloys exhibits structure in the range of the solid state phase separation. Such “memory” in the liquid of a solid phase separation has not been reported previously and suggests the importance of concentration fluctuations in determining the electronic properties of the liquid alloys.     

Study and Characterization of Resonances in the Four-Wave Mixing Signal of a Two-Level System with Intramolecular Coupling

The Liouville formalism in frequency space is used in the present study to investigate the effect of the intramolecular coupling on the four wave mixing signal (FWM) of a two-level system. The internal rovibrational structure is incorporated by including the spin-orbit residual interaction in the total Hamiltonian of the system. The behavior of the FWM signal as a function of the coupling parameters (v and V₀) has been studied. The main properties affected were the permanent and transition dipole moments of the solute molecules when the rotating wave approximation is neglected. Reduced polarization expressions are obtained from the resonant terms and from the larger coherence and population density contributions to the macroscopic polarization, which in turn allows us to characterize individual resonances in the resulting frequency spectrum.     

Surface core-level shift of Pd at the AgcPd1−c(1 1 1) surface: Nonlinear subsurface effects

The surface core-level binding-energy shift (SCLS) of Pd at the Ag_cPd_1−c(1 1 1) surface is calculated as a function of bulk concentration of the alloy. The equilibrium volume and the surface concentration profile used in the calculations refer to the 0 K case. The SCLSs are evaluated within the Z + 1 approximation. The results are analysed using the mixing enthalpy of the alloy and the bulk and surface chemical potentials. A relation of the SCLS to the bulk concentration is considered. This relation is shown to be mediated by the surface concentration profile which induces the observed nonlinear behaviour. The results are interpreted using a simple model for the alloy electronic structure.     

Analysis of the magnetoresistance contributions in a nanocrystallized Cr-doped FINEMET alloy

The magnetoresistance (MR) was measured at 200, 250 and 300 K in magnetic fields up to B=12 T for a nanocrystallized Fe_63.5Cr₁₀Nb₃Cu₁Si_13.5B₉ alloy. Both the longitudinal (LMR) and transverse (TMR) component of the magnetoresistance decreased from B=0 to about 0.1 T. This could be ascribed to a giant MR (GMR) effect due to spin-dependent scattering of conduction electrons along their path between two Fe-Si nanograins via the non-magnetic matrix. Such a scattering may occur if the nanograin moments are not or only weakly coupled in the absence of a strong exchange coupling (due to the high Cr content in the matrix) and/or only weak dipole-dipole coupling is present (due to sufficiently large separations between the nanograins). For larger fields, the GMR saturated and a slightly nonlinear increase in MR with B was observed due to a contribution by the residual amorphous matrix. The anisotropic MR effect (AMR≡LMR−TMR) was negative for all fields and temperatures investigated. By measuring the MR of melt-quenched Fe_100−xSi_x solid solutions with x=15, 18, 20, 25 and 28, the observed AMR could be identified as originating from the Fe-Si nanograins having a D0₃ structure.     

Diffusion in ordered Fe-Si alloys

The measurement of the diffusional Mössbauer line broadening in single crystalline samples at high temperatures provides microscopic information about atomic jumps. We can separate jumps of iron atoms between the various sublattices of Fe-Si intermetallic alloys (D0₃ structure) and measure their frequencies. The diffusion of iron in Fe-Si samples with Fe concentrations between 75 and 82 at% shows a drastic composition dependence: the jump frequency and the proportion between jumps on Fe sublattices and into antistructure (Si) sublattice positions change greatly. Close to Fe₃Si stoichiometry iron diffusion is extremely fast and jumps are performed exclusively between the three Fe sublattices. The change in the diffusion process when changing the alloy composition from stoichiometric Fe₃Si to the iron-rich side is discussed.     

Line mixing effects in the ν2 + ν3 band of methane

This study provides the first direct experimental measurements of the off-diagonal relaxation matrix element coefficients for line mixing in air-broadened methane spectra for any vibrational band and the first off diagonal relaxation matrix elements associated with line mixing for pure methane in the ν₂ + ν₃ band of ¹²CH₄. The speed-dependent Voigt profile with line mixing is used with a multispectrum nonlinear least squares curve fitting technique to retrieve the various line parameters from 11 self-broadened and 10 air-broadened spectra simultaneously. The room temperature spectra analyzed in this work are recorded at 0.011 cm⁻¹ resolution with the McMath-Pierce Fourier transform spectrometer located at the National Solar Observatory, Kitt Peak, Arizona. The off-diagonal relaxation matrix element coefficients of ν₂ + ν₃ transitions between 4410 and 4629 cm⁻¹ are reported for eighteen pairs with upper state J values between 2 and 11. The observed line mixing coefficients for self broadening vary from 0.0019 to 0.0390 cm⁻¹ atm⁻¹ at 296 K. The measured line mixing coefficients for air broadening vary from 0.0005 to 0.0205 cm⁻¹ atm⁻¹ at 296 K.     

Thermodynamic and surface properties of Sb-Sn and In-Sn liquid alloys

The thermodynamic properties of Sb-Sn and In-Sn liquid alloys have been studied using the quasi-chemical model for compound forming binary alloys and that for simple regular alloys. The concentration fluctuation S _cc(0) and the Warren-Cowley short-range order parameter (α ₁) were determined for the whole concentration range at a temperature of 770 K. The surface tensions of these liquid alloys were determined for the whole concentration range by using energetics determined from thermodynamic calculations. In all calculations, In-Sn manifested properties very close to alloys of ideal mixing, while Sb-Sn showed properties that are asymmetric about equiatomic composition. Our results suggest that a weak complex of the form SbSn₂ could be present in the Sb-Sn alloy at a temperature of about 770 K.     

57Fe Mössbauer study of amorphous Fe81B13.5Si3.5C2

The amorphous ferromagnet Fe₈₁B_13.5Si_3.5C₂ (Metglas^® 2605SC) has been investigated with Mössbauer spectroscopy. The hyperfine interaction parameters are studied between 80 and 300 K from which some characteristic properties are deduced. The behaviour of the amorphous alloy at higher temperatures has been studied by the room temperature spectra of annealed samples. After a structural relaxation process, a two step crystallization transformation is observed leading to Fe-Si alloy and Fe₂(B, C). X-ray diffraction of samples annealed at higher temperatures reveals the presence of an orthorhombic Fe-B-Si phase of which the structure changes slightly with annealing temperature.     

Strong decays of P-wave mixing heavy-light 1~+ states

Many P-wave mixing heavy-light 1~+ states have not yet been discovered by experiment, while others have been discovered but without width information, or with large uncertainties on the widths. In this paper, the strong decays of the P-wave mixing heavy-light 1~+ states D0, D~±, D~±s, B0, B~±and Bs are studied by the improved BetheSalpeter(B-S) method with two conditions of mixing angle θ: one is θ = 35.3?; the other is considering a correction to the mixing angle θ =35.3?~+θ_1. Valuable predictions for the strong decay widths are obtained: Γ(D′01)=232 MeV,Γ(D01)=21.5 MeV, Γ(D′_1~±.)=232 MeV, Γ(D_1~±)=215 MeV, Γ(D′_(s1)~±)=0.0101 MeV, Γ(D~±s1)=0.950 MeV, Γ(B′_1~±)=263 MeV, Γ(B~±1) = 16.8 MeV, Γ(B′s1) = 0.01987 MeV and Γ(B_(s1)) = 0.412 MeV. It is found that the decay widths of D~±s1 and Bs1 are very sensitive to the mixing angle. The results will provide theoretical assistance to future experiments.     

Low-temperature heat capacity of microscopically inhomogeneous PdMn x Fe1 − x alloys

The low-temperature (1.8 ≤ T ≤ 30 K) heat capacity of microscopically inhomogeneous PdMn_xFe_{1 ? x} alloys in the region of the transition between the ferromagnetic, atomically ordered state of the PdFe alloy and the antiferromagnetic intermetallic state of the PdMn compound was studied. Theoretical calculations of the electronic band structure were found to agree with experimental data on the low-temperature heat capacity of the alloys. Possible reasons for the anomalous behavior of the electronic properties (electrical resistivity, ordinary Hall effect, thermopower, electronic heat capacity) at nucleation of the low-Ohmic (ρ₀ < 8 μΩ cm) PdFe-type phase in the high-Ohmic (ρ₀ < 100 μΩ cm) PdMn-type matrix at x _C2 ～ 0.8 are discussed.