Effects of Temperature and Grain Size on Diffusivity of Aluminium: Electromigration Experiment and Molecular Dynamic Simulation

Understanding the atomic diffusion features in metallic material is significant to explain the diffusion-controlled physical processes. In this paper, using electromigration experiments and molecular dynamic (MD) simulations, we investigate the effects of grain size and temperature on the self-diffusion of polycrystalline aluminum (Al). The mass transport due to electromigration are accelerated by increasing temperature and decreasing grain size. Magnitudes of effective diffusivity (Deff) and grain boundary diffusivity (DGBs) are experimentally determined, in which the Deff changes as a function of grain size and temperature, but DGBs is independent of the grain size, only affected by the temperature. Moreover, MD simulations of atomic diffusion in polycrystalline Al demonstrate those observations from experiments. Based on MD results, the Arrhenius equation of DGBs and empirical formula of the thickness of grain boundaries at various temperatures are obtained. In total, Deff and DGBs obtained in the present study agree with literature results, and a comprehensive result of diffusivities related to the grain size is presented.

Rapid eutectic growth: from rod growth to diffusionless solidification

Numerous experimental data on the rapid solidification of eutectic systems exhibit the formation of metastable solid phases with the initial (nominal) chemical composition. This fact is explained by the suppression of eutectic decomposition due to diffusionless (chemically partitionless) solidification beginning at a high but finite growth velocity of crystals. In the present work, a model is suggested for the diffusionless growth to analyse the atomic diffusion in the rod eutectic couples growing into supercooled liquid. A simplified calculating method for the equation related to the Bessel function in the solution of the growth of rod eutectics is obtained. This method can also be used in the calculation of other rod eutectic growth models. This article is part of the theme issue ‘Transport phenomena in complex systems (part 2)’.

Asymmetric Interfaces in Epitaxial Off-Stoichiometric Fe3+xSi1−x/Ge/Fe3+xSi1−x Hybrid Structures: Effect on Magnetic and Electric Transport Properties

Three-layer iron-rich Fe3+xSi1−x/Ge/Fe3+xSi1−x (0.2 < x < 0.64) heterostructures on a Si(111) surface with Ge thicknesses of 4 nm and 7 nm were grown by molecular beam epitaxy. Systematic studies of the structural and morphological properties of the synthesized samples have shown that an increase in the Ge thickness causes a prolonged atomic diffusion through the interfaces, which significantly increases the lattice misfits in the Ge/Fe3+xSi1−x heterosystem due to the incorporation of Ge atoms into the Fe3+xSi1−x bottom layer. The resultant lowering of the total free energy caused by the development of the surface roughness results in a transition from an epitaxial to a polycrystalline growth of the upper Fe3+xSi1−x. The average lattice distortion and residual stress of the upper Fe3+xSi1−x were determined by electron diffraction and theoretical calculations to be equivalent to 0.2 GPa for the upper epitaxial layer with a volume misfit of −0.63% compared with a undistorted counterpart. The volume misfit follows the resultant interatomic misfit of |0.42|% with the bottom Ge layer, independently determined by atomic force microscopy. The variation in structural order and morphology significantly changes the magnetic properties of the upper Fe3+xSi1−x layer and leads to a subtle effect on the transport properties of the Ge layer. Both hysteresis loops and FMR spectra differ for the structures with 4 nm and 7 nm Ge layers. The FMR spectra exhibit two distinct absorption lines corresponding to two layers of ferromagnetic Fe3+xSi1−x films. At the same time, a third FMR line appears in the sample with the thicker Ge. The angular dependences of the resonance field of the FMR spectra measured in the plane of the film have a pronounced easy-axis type anisotropy, as well as an anisotropy corresponding to the cubic crystal symmetry of Fe3+xSi1−x, which implies the epitaxial orientation relationship of Fe3+xSi1−x (111)[0−11] || Ge(111)[1−10] || Fe3+xSi1−x (111)[0−11] || Si(111)[1−10]. Calculated from ferromagnetic resonance (FMR) data saturation magnetization exceeds 1000 kA/m. The temperature dependence of the electrical resistivity of a Ge layer with thicknesses of 4 nm and 7 nm is of semiconducting type, which is, however, determined by different transport mechanisms.

Effects of parameters on titanium nitride formation at atomic level

The effects of parameters on nanoscale titanium nitride during the formation process in ferrite were studied via the molecular dynamics (MD) simulation. The formation of titanium nitride was executed by employing a dislocation-motivated formation model in which the atomic diffusion has a significant contribution. The roles of N/Ti atom ratio, temperature and matrix defect were identified and the according nitride formation property was analyzed.

Forming mechanism of equilibrium and non-equilibrium metallurgical phases in dissimilar aluminum/steel (Al–Fe) joints

Forming metallurgical phases has a critical impact on the performance of dissimilar materials joints. Here, we shed light on the forming mechanism of equilibrium and non-equilibrium intermetallic compounds (IMCs) in dissimilar aluminum/steel joints with respect to processing history (e.g., the pressure and temperature profiles) and chemical composition, where the knowledge of free energy and atomic diffusion in the Al–Fe system was taken from first-principles phonon calculations and data available in the literature. We found that the metastable and ductile (judged by the presently predicted elastic constants) Al6Fe is a pressure (P) favored IMC observed in processes involving high pressures. The MoSi2-type Al2Fe is brittle and a strong P-favored IMC observed at high pressures. The stable, brittle η-Al5Fe2 is the most observed IMC (followed by θ-Al13Fe4) in almost all processes, such as fusion/solid-state welding and additive manufacturing (AM), since η-Al5Fe2 is temperature-favored, possessing high thermodynamic driving force of formation and the fastest atomic diffusivity among all Al–Fe IMCs. Notably, the ductile AlFe3, the less ductile AlFe, and most of the other IMCs can be formed during AM, making AM a superior process to achieve desired IMCs in dissimilar materials. In addition, the unknown configurations of Al2Fe and Al5Fe2 were also examined by machine learning based datamining together with first-principles verifications and structure predictions. All the IMCs that are not P-favored can be identified using the conventional equilibrium phase diagram and the Scheil-Gulliver non-equilibrium simulations.

Influence of AlN/GaN interfacial non-idealities on the properties of two-dimensional electron gas in AlGaN/AlN/GaN heterostructures

The influence of two types of AlN/GaN interfacial non-idealities, namely unintentional Ga incorporation into AlN spacer and blurring of the spacer due to Al and/or Ga atomic diffusion on the mobility and density of two-dimensional electron gas in AlGaN/AlN/GaN heterostructure was studied theoretically. It was found that moderate amount of GaN in the nominal AlN spacer does not affect much the mobility and density of 2DEG as long as the interface is abrupt. In contrast, the blurring of AlN/GaN interface was found to have a significant impact on the mobility and sheet resistance of the structure since the GaN channel actually becomes AlGaN and alloy-disorder scattering takes place.