We report results from an experimental and theoretical study of the room temperature (RT) compression of the ternary alloy Ti-6Al-4V. In this work, we have extended knowledge of the equation of state (EOS) from 40 GPa to 221 GPa, and observed a different sequence of phase transitions to that reported previously for pure Ti.

Bimetallic Pd-Au nanoparticles have received much attention due to their potential applications in catalysis. We have developed a Pd-Au alloy potential based on Chen-Mobius lattice inversion method and applied it to the investigation of the melting of Pd-Au binary nanoparticles via molecular dynamics simulations. Our simulation results show the particle size dependence of the melting point and an enrichment of Au atoms to the surface near melting temperature.

The Phase-field method is recognized as the method of choice for space-resolved microstructure simulation. In theoretic phase-field approaches, the underlying diffuse interface representation is discussed in the sharp interface limit. Applied phase-field models, however, have to cope with interfaces of finite size. Numerical solution based on finite differences naturally implies a discretization error. This error may result in significant deviations from the analytical sharp-interface solution, especially in cases of interface-controlled growth. Benchmark simula-tions revealed a direct correlation between the accuracy of the finite-difference solution and the number of numerical cells used to resolve the finite-sized interface width. This poses a problem, because high numbers of interface cells are unfavorable for numerical performance. To enable efficient high-accuracy computations, a new Finite Phase-Field approach is proposed, which closely links phase-field modeling and numerical discretization. The approach is based on a parabolic potential function, corresponding to phase-field solutions with a sinusoidal interface pro-file. Consideration of this profile during numerical differentiation allows an exact quantification of the bias evoked by grid spacing and interface width, which then a priori can be compensated.

The change in phase stability of Group-VB (V, Nb, and Ta) transition metals due to pressure and alloying is explored by means of first-principles electronic-structure calculations. It is shown that under compression stabilization or destabilization of the ground-state body-centered cubic (bcc) phase of the metal is mainly dictated by the band-structure energy that correlates well with the position of the Kohn anomaly in the transverse acoustic phonon mode. The predicted position of the Kohn anomaly in V, Nb, and Ta is found to be in a good agreement with data from the inelastic x-ray or neutron scattering measurements. In the case of alloying the change in phase stability is defined by the interplay between the band-structure and Madelung energies. We show that band-structure effects determine phase stability when a particular Group-VB metal is alloyed with its nearest neighbors within the same d-transition series: the neighbor with less and more d electrons destabilize and stabilize the bcc phase, respectively. When V is alloyed with neighbors of a higher (4d- or 5d-) transition series, both electrostatic Madelung and band-structure energies stabilize the body-centered-cubic phase. The opposite effect (destabilization) happens when Nb or Ta is alloyed with neighbors of the 3d-transition series.

It is now possible to create perfect crystal nanowires of many metals. The deformation of such objects requires a good understanding of the processes involved in plasticity at the nanoscale. Isotropic compression of such nanometre scale micropillars is a good model system to understand the plasticity. Here we investigate these phenomena using Molecular Dynamics (MD) simulations of nanometre scale single crystal BCC iron pillars in compression.

We find that pillars with large length to width ratio may buckle under high strain rates. The type of buckling behaviour depends sensitively on the boundary conditions used: periodic boundary conditions allow for rotation at top and bottom of the pillar, and result in an S shaped buckle, by contrast fixed boundaries enforce a C shape. Pillars with a length to width ratio closer to that used in experimental micropillar compression studies show deformation behaviour dominated by slip, in agreement with the experiments. For micropillars oriented along <100>, slip occurs on <110> planes and localized slip bands are formed. Pillars of this size experience higher stresses than bulk materials before yielding takes place. One might expect that this may be in part due to the lack of nucleation sites needed to induce slip. However, further simulations with possible dislocation sources: a shorter iron pillar containing a spherical grain boundary, and a similar pillar containing jagged edges did not show a decreased yield strength.

A heterophase polydomain structure has been recently discovered in BiFeO3 epitaxial ferroelectric films, which provides large electromechanical responses. In this work, the formation of such a microstructure is explained by theory of elastic domains. The thermodynamics of the heterophase polydomain microstructure is analyzed to predict the equilibrium volume fraction of domains at different film-substrate lattice misfits. Extrinsic mechanical and piezoelectric properties are discussed for the heterophase polydomains. It is shown that an applied electric field, which increases electrostatic interaction between domains, may lead to dramatic increase of piezo response. The results of this work are in good agreement with experimental data for BiFeO3.

A model to study the formation of compositional patterns in concentrated binary alloys under irradiation is presented. In this model, six atomic and defect species are considered: regular lattice atoms (A and B), dumbbell interstitials (AA, BB and AB) and vacancies. In addition to long range diffusion of these species, local defect-defect (vacancy-interstitial recombination) and defect-atom (dumbbell-atom) reactions have also been considered. The model tracks simultaneous evolution of all the species in reaction-diffusion formalism. Irradiation events are modeled as a stochastic point process which changes the concentration of all the species instantaneously in a random fashion. In each irradiation event, a spatial distribution of point defects (core-shell distribution: core dominated by vacancies and shell by interstitials) has been introduced in the system which drives the kinetics of diffusion and reaction. The model has been non-dimensionalized with respect to intrinsic length and time scales of the material system and solved numerically using finite difference technique. Applying this model to CuAu solid solution, we have shown that the alloy exhibits spinodal-like decomposition with specific steady state wavelengths that depend on the irradiation conditions.

Precipitation kinetics in the wrought alloy AA5182 during homogenization was investigated by various experimental methods. The constituents generated during casting were identified with energy dispersive X-ray spectroscopy (EDS) analysis. Their volume fraction was measured with optical microscopy. The size evolution of dispersoids during the heat treatment was studied in TEM. The EDS analysis shows that the dispersoids were mainly Al6Mn and α-Al(MnFe)Si. The dispersoids number was counted from a large number of electron back scatter images to yield good statistics. Electrical resistivity measurements were performed to study precipitation indirectly via the solute content. With the above experimental information, the thermodynamics based precipitation model ClaNG was calibrated for the alloy AA5182. Unknown parameters like interface energies of precipitates were adjusted accordingly. ClaNG is capable of describing the simultaneous nucleation, growth and coarsening of all important precipitates in multi-component systems for arbitrary heat treatments. After the unknown parameters were determined, the model was able to predict the volume and size distribution of dispersoids and the matrix composition for varied heat treatments. The predictions were used to design and optimize the heating process with respect to the microstructure of the homogenized ingot.

In high level radioactive glasses, the low solubility platinoids (Pd, Ru, Rh) precipitate to form (Pd-Rh-Te, Ru-Rh, Ru) metallic particles and (RuO2, Rh2O3) oxides during the vitrification process. The composition and microstructures of these phases can significantly modify the physico-chemical properties and the electrical or thermal conductivities during melting.

Several studies are undertaken at CEA in order to point out the reactions and the chemical interactions in the liquid and viscous states between the glass matrix and the platinoids present in the calcinated waste. Among these studies, a thermodynamic fission products database is being developed on the metallic (Pd-Rh-Ru-Te) and oxide (O-Pd-Rh-Ru-Te) systems. In this work, based on the Calphad method, the Gibbs free energies of each phase are modelled to provide an overall thermodynamic description of the platinoid phases in nuclear waste glasses. The objective of the database is to facilitate calculations of phase diagrams and thermodynamic properties. This flexible tool also enables calculations of the relative stability between metallic and oxide phases in function of the oxygen potential (RedOx equilibrium).

For example, some solidification routes are calculated for typical Pd-Rh-Ru-Te compositions of LWR spent fuels. The calculated Pd-Rh-Ru-Te solidification paths are compared with the phases analysed in simplified laboratory scale glass samples. Using these results, the compositions of the Pd-Rh-Ru-Te inclusions are predicted. Furthermore, possible consideration of the RedOx equilibria for some ruthenium based phases makes it possible to explain the speciation between oxide and metallic phases partly due to the Pd-Te interaction.