Phonons in random alloys: the itinerant coherent-potential approximation

We present the itinerant coherent-potential approximation(ICPA), an analytic, translationally invariant and tractable form of augmented-space-based, multiple-scattering theory in a single-site approximation for harmonic phonons in realistic random binary alloys with mass and force-constant disorder. We provide expressions for quantities needed for comparison with experimental structure factors such as partial and average spectral functions and derive the sum rules associated with them. Numerical results are presented for Ni_{55} Pd_{45} and Ni_{50} Pt_{50} alloys which serve as test cases, the former for weak force-constant disorder and the latter for strong. We present results on dispersion curves and disorder-induced widths. Direct comparisons with the single-site coherent potential approximation(CPA) and experiment are made which provide insight into the physics of force-constant changes in random alloys. The CPA accounts well for the weak force-constant disorder case but fails for strong force-constant disorder where the ICPA succeeds.Comment: 19 pages, 12 eps figures, uses RevTex

Towards a first principles description of phonons in Ni50_{50}Pt50_{50} disordered alloys: the role of relaxation

Using a combination of density-functional perturbation theory and the itinerant coherent potential approximation, we study the effects of atomic relaxation on the inelastic incoherent neutron scattering cross sections of disordered Ni$_{50}$Pt$_{50}$ alloys. We build on previous work, where empirical force constants were adjusted {\it ad hoc} to agree with experiment. After first relaxing all structural parameters within the local-density approximation for ordered NiPt compounds, density-functional perturbation theory is then used to compute phonon spectra, densities of states, and the force constants. The resulting nearest-neighbor force constants are first compared to those of other ordered structures of different stoichiometry, and then used to generate the inelastic scattering cross sections within the itinerant coherent potential approximation. We find that structural relaxation substantially affects the computed force constants and resulting inelastic cross sections, and that the effect is much more pronounced in random alloys than in ordered alloys.Comment: 8 pages, 3 eps figures, uses revtex

Vibrational properties of phonons in random binary alloys: An augmented space recursive technique in the k-representation

We present here an augmented space recursive technique in the k-representation which include diagonal, off-diagonal and the environmental disorder explicitly : an analytic, translationally invariant, multiple scattering theory for phonons in random binary alloys.We propose the augmented space recursion (ASR) as a computationally fast and accurate technique which will incorporate configuration fluctuations over a large local environment. We apply the formalism to $Ni_{55}Pd_{45}$, Ni_{88}Cr_12} and $Ni_{50}Pt_{50}$ alloys which is not a random choice. Numerical results on spectral functions, coherent structure factors, dispersion curves and disordered induced FWHM's are presented. Finally the results are compared with the recent itinerant coherent potential approximation (ICPA) and also with experiments.Comment: 20 pages, LaTeX, 23 figure

The shear modulus of metastable amorphous solids with strong central and bond-bending interactions

We derive expressions for the shear modulus of deeply-quenched, glassy solids, in terms of a Cauchy-Born free energy expansion around a rigid (quenched) reference state, following the approach due to Alexander [Alexander, Phys. Rep. 296, 1998]. Continuum-limit explicit expressions of the shear modulus are derived starting from the microscopic Hamiltonians of central and bond-bending interactions. The applicability of the expressions to dense covalent glasses as well as colloidal glasses with strongly attractive and adhesive bonds is discussed

Concentration Dependence of Superconductivity and Order-Disorder Transition in the Hexagonal Rubidium Tungsten Bronze RbxWO3. Interfacial and bulk properties

We revisited the problem of the stability of the superconducting state in RbxWO3 and identified the main causes of the contradictory data previously published. We have shown that the ordering of the Rb vacancies in the nonstoichiometric compounds have a major detrimental effect on the superconducting temperature Tc.The order-disorder transition is first order only near x = 0.25, where it cannot be quenched effectively and Tc is reduced below 1K. We found that the high Tc's which were sometimes deduced from resistivity measurements, and attributed to compounds with .25 < x < .30, are to be ascribed to interfacial superconductivity which generates spectacular non-linear effects. We also clarified the effect of acid etching and set more precisely the low-rubidium-content boundary of the hexagonal phase.This work makes clear that Tc would increase continuously (from 2 K to 5.5 K) as we approach this boundary (x = 0.20), if no ordering would take place - as its is approximately the case in CsxWO3. This behaviour is reminiscent of the tetragonal tungsten bronze NaxWO3 and asks the same question : what mechanism is responsible for this large increase of Tc despite the considerable associated reduction of the electron density of state ? By reviewing the other available data on these bronzes we conclude that the theoretical models which are able to answer this question are probably those where the instability of the lattice plays a major role and, particularly, the model which call upon local structural excitations (LSE), associated with the missing alkali atoms.Comment: To be published in Physical Review

Structure and physical properties of paracrystalline atomistic models of amorphous silicon

We have examined the structure and physical properties of paracrystalline molecular dynamics models of amorphous silicon. Simulations from these models show qualitative agreement with the results of recent mesoscale fluctuation electron microscopy experiments on amorphous silicon and germanium. Such agreement is not found in simulations from continuous random network models. The paracrystalline models consist of topologically crystalline grains which are strongly strained and a disordered matrix between them. We present extensive structural and topological characterization of the medium range order present in the paracrystalline models and examine their physical properties, such as the vibrational density of states, Raman spectra, and electron density of states. We show by direct simulation that the ratio of the transverse acoustic mode to transverse optical mode intensities ITA /ITO in the vibrational density of states and the Raman spectrum can provide a measure of medium range order. In general, we conclude that the current paracrystalline models are a good qualitative representation of the paracrystalline structures observed in the experiment and thus provide guidelines toward understanding structure and properties of medium-range-ordered structures of amorphous semiconductors as well as other amorphous materials