Phase-Field Simulation of Microstructure Formation in Gas-Atomized Al-Cu-Li-Mg Powders.

Al-Cu-Li (2xxx series) powders for additive manufacturing processes are often produced by gas atomization, a rapid solidification process. The microstructural evolution of gas-atomized powder particles during solidification was investigated by phase-field simulations using the software tool MICRESS. The following topics were investigated: (1) the microsegregation of copper and lithium in the particle, and the impact of lithium addition on the formation of secondary phases in Al-2.63Cu and Al-2.63Cu-1.56Li systems, (2) the effect of magnesium on the nucleation and final mass fraction of T1 (Al2CuLi) growing from the melt, and (3) the effect of increased magnesium content on the T1 and S' (AlCu2Mg) phase fractions. It is observed that the addition of lithium into the Al-Cu system leads to a decrease in the solid solubility of copper in the primary matrix; consequently, more copper atoms segregate in the interdendritic regions resulting in a greater mass fraction of secondary precipitates. Our result agrees with findings on the beneficial impact of magnesium on the nucleation and precipitation kinetics of T1 precipitates in the conventional casting process with further thermomechanical heat treatments. Moreover, it is observed that the increase in magnesium from 0.28 wt.% to 0.35 wt.% does not significantly affect the nucleation and the amount of the T1 phase, whereas a decrease in T1 phase fraction and a delay of T1 formation are encountered when magnesium content is further raised to 0.49 wt.%.

Grain coarsening in two-dimensional phase-field models with an orientation field.

In the literature, contradictory results have been published regarding the form of the limiting (long-time) grain size distribution (LGSD) that characterizes the late stage grain coarsening in two-dimensional and quasi-two-dimensional polycrystalline systems. While experiments and the phase-field crystal (PFC) model (a simple dynamical density functional theory) indicate a log-normal distribution, other works including theoretical studies based on conventional phase-field simulations that rely on coarse grained fields, like the multi-phase-field (MPF) and orientation field (OF) models, yield significantly different distributions. In a recent work, we have shown that the coarse grained phase-field models (whether MPF or OF) yield very similar limiting size distributions that seem to differ from the theoretical predictions. Herein, we revisit this problem, and demonstrate in the case of OF models [R. Kobayashi, J. A. Warren, and W. C. Carter, Physica D 140, 141 (2000)PDNPDT0167-278910.1016/S0167-2789(00)00023-3; H. Henry, J. Mellenthin, and M. Plapp, Phys. Rev. B 86, 054117 (2012)PRBMDO1098-012110.1103/PhysRevB.86.054117] that an insufficient resolution of the small angle grain boundaries leads to a log-normal distribution close to those seen in the experiments and the molecular scale PFC simulations. Our paper indicates, furthermore, that the LGSD is critically sensitive to the details of the evaluation process, and raises the possibility that the differences among the LGSD results from different sources may originate from differences in the detection of small angle grain boundaries.

Towards a metadata scheme for the description of materials - the description of microstructures.

The property of any material is essentially determined by its microstructure. Numerical models are increasingly the focus of modern engineering as helpful tools for tailoring and optimization of custom-designed microstructures by suitable processing and alloy design. A huge variety of software tools is available to predict various microstructural aspects for different materials. In the general frame of an integrated computational materials engineering (ICME) approach, these microstructure models provide the link between models operating at the atomistic or electronic scales, and models operating on the macroscopic scale of the component and its processing. In view of an improved interoperability of all these different tools it is highly desirable to establish a standardized nomenclature and methodology for the exchange of microstructure data. The scope of this article is to provide a comprehensive system of metadata descriptors for the description of a 3D microstructure. The presented descriptors are limited to a mere geometric description of a static microstructure and have to be complemented by further descriptors, e.g. for properties, numerical representations, kinetic data, and others in the future. Further attributes to each descriptor, e.g. on data origin, data uncertainty, and data validity range are being defined in ongoing work. The proposed descriptors are intended to be independent of any specific numerical representation. The descriptors defined in this article may serve as a first basis for standardization and will simplify the data exchange between different numerical models, as well as promote the integration of experimental data into numerical models of microstructures. An HDF5 template data file for a simple, three phase Al-Cu microstructure being based on the defined descriptors complements this article.