Equations for the transformed volume fraction of a spherical particle with nucleation on its surface, both nonisothermal and isothermal, are derived in the framework of Kolmogorov method adapted for this problem. Characteristic parameters governing the transformation kinetics are determined; the latter is studied with particular emphasis on the Avrami exponent temporal behavior. It is shown that the surface-nucleated transformation qualitatively differs from the bulk-nucleated one at large values of the characteristic parameters due to the one-dimensional radial growth of a new phase occurring after the complete transformation of the surface itself at the early stage of the process. This effect also manifests itself in the considered ensemble of size-distributed particles and in grain-boundary nucleated transformations. The logarithmic normal distribution inherent for the particles obtained by grinding is employed for numerical calculations and shown to stretch temporally the volume-fraction and Avrami-exponent dependences for the ensemble of identical particles. A new model for grain-boundary nucleated transformations alternative to the Cahn model of random planes is offered; it is based on the ensemble of size-distributed spherical particles with the possibility for a growing nucleus to cross grain boundaries. Transformation kinetics in the present model qualitatively differs from that of the Cahn model. In particular, the double-logarithmic volume-fraction plot at large values of the governing parameter ends by a characteristic bend observed on experimental curves for the crystallization of bulk metallic glasses. Originating from the closed geometry of grain boundaries and the one-dimensional radial growth of a new phase, this bend together with the form of the plot as a whole directly indicates to the grain (polycluster) structure of metallic glasses and nucleation at intercluster boundaries.

Two high-temperature FeCrAl and FeNiCrAl alloys were exposed in a strongly nitriding environment at 900 °C and the morphology of nitridation was studied. Quasi-in-situ experiments revealed that nitridation started at specific surface sites directly related to the alloy microstructure where the alumina scale was permeable to nitrogen. FeCrAl alloy grains with (112) orientation formed outward-growing alumina scales and were susceptible to nitridation. Outward-growing scales and substrate nitridation was also observed at chromium carbide precipitates in the FeNiCrAl alloy. Both alloys suffered nitridation at reactive element-rich (Y and Zr) inclusions larger than a certain critical size. The latter type of attack is caused by cracks and pores in the scale. The findings open new avenues of research for developing the next generation of high temperature alloys with superior properties.

The phase-field method is increasingly used for studying grain growth in metallic alloys. Such an approach offers a thermodynamically consistent framework for studying microstructure evolution during grain growth without the need to explicitly track the interface positions. However, the numerical solution of the models requires a grid spacing much smaller than the interface width. This leads to computationally very intensive simulations, especially when a large number of grains is required to accurately measure statistical quantities. The recently proposed S-PFM approach provides a new inherently discrete formulation of phase field models where the interface width can be as small as the grid spacing, thus drastically improving the numerical performances of the method. Here, we show that this approach can be extended to a multi-phase field model for ideal grain growth. Then, we perform two dimensional simulations to analyse in detail the kinetics of both grain boundaries and triple junctions. We compare our model to a classical phase field formulation and we demonstrate that, for a prescribed accuracy, the memory requirement and simulation times are both reduced by a factor of 4^D, where D is the space dimension. Finally, we perform a large-scale simulation of grain growth in two dimensions and show that the method is able to reveal the specific shape of the grain size distribution in the scale-invariant regime displaying two peaks around the mean grain size and quantitative measurements of the underlying topological classes are performed.

Designing structured materials with optimized mechanical properties generally focuses on engineering microstructures, which are closely determined by the processing routes, such as phase transformations. However, the direct connection between phase transformations and mechanical properties remains largely unexplored. Here, we propose a new concept of generalized stability (GS) to correlate phase transformations with plastic deformations in terms of the trade-off relationship that exists between thermodynamics and kinetics. We then suggest that, to achieve structured materials with excellent strength–plasticity combinations, phase transformations and/or plastic deformations with high GS, thermodynamic driving force (ΔG), and kinetic activation energy (Q), are highly expected. We verify the GS concept against a phase transformation-modulated nanostructured Fe alloy, for which an ultrahigh yield strength of 2.61 GPa and an ultimate compressive strength of 3.32 GPa while having a total strain to failure of 35% are achieved via multiple strengthening and hardening mechanisms. A theoretical analysis, in combination with microstructural characterization, indicates that the desired thermo-kinetic parameter triplets (i.e., high GS-high ΔG-high Q) could be inherited from the phase transformation to the plastic deformation, which ultimately yields good mechanical performance. The proposed concept can be regarded as the first theoretical criterion or a general rule that correlates phase transformation with plastic deformation, and can assist in the rapid selection of phase transformations to facilitate superior mechanical properties.

Reliable experimental diffusion coefficients of 10 key alloying elements in Mg obtained by the present authors together with experimental data in the literature enabled us to perform a systematic test of the reliability of diffusion coefficients obtained from DFT calculations. The computed activation energy values were found to be quite accurate (mostly within 0.2 eV) but the computed pre-factors were less reliable. Such insights allowed us to develop a practical and yet robust strategy to perform diffusion mobility assessments by adopting the computed activation energy while fitting only the pre-factor when available experimental data are limited to a narrow temperature range. The overall good agreement between the DFT data and experimental data also gave us the confidence to employ the computed data for those that were still missing or inaccessible from experimental measurements. A systematic assessment of both the measured and computed diffusion data in hcp Mg was performed using the above holistic approach to yield the most comprehensive open Mg mobility database to date, comprising 23 elements (Mg, Ag, Al, Be, Ca, Cd, Ce, Cu, Fe, Ga, Gd, In, La, Li, Mn, Nd, Ni, Pu, Sb, Sn, U, Y, Zn). This more reliable mobility database will contribute to future development of advanced Mg alloys. The holistic approach developed in this study will be very beneficial to the future establishment of reliable mobility databases for other alloy systems as well.

In-situ Small-Angle Neutron Scattering (SANS) is used to determine the time evolution of the chemical composition of precipitates at 650 °C and 700 °C in three micro-alloyed steels with different vanadium (V) and carbon (C) concentrations. Precipitates with a distribution of substoichiometric carbon-to-metal ratios are measured in all steels. The precipitates are initially metastable with a high iron (Fe) content, which is gradually being substituted by vanadium during isothermal annealing. Eventually a plateau in the composition of the precipitate phase is reached. Faster changes in the precipitate chemical composition are observed at the higher temperature in all steels because of the faster vanadium diffusion at 700 °C. At both temperatures, the addition of more vanadium and more carbon to the steel has an accelerating effect on the evolution of the precipitate composition as a result of a higher driving force for precipitation. Addition of vanadium to the nominal composition of the steel leads to more vanadium rich precipitates, with less iron and a smaller carbon-to-metal ratio. Atom Probe Tomography (APT) shows the presence of precipitates with a distribution of carbon-to-metal ratios, ranging from 0.75 to 1, after 10 h of annealing at 650 °C or 700 °C in all steels. These experimental results are coupled to ThermoCalc equilibrium calculations and literature findings to support the Small-Angle Neutron Scattering results.