In the design and development of novel materials that have excellent mechanical properties, classification and regression methods have been diversely used across mechanical deformation simulations or experiments. The use of materials informatics methods on large data that originate in experiments or/and multiscale modeling simulations may accelerate materials’ discovery or develop new understanding of materials’ behavior. In this fast-growing field, we focus on reviewing advances at the intersection of data science with mechanical deformation simulations and experiments, with a particular focus on studies of metals and alloys. We discuss examples of applications, as well as identify challenges and prospects.

The threading dislocation density (TDD) in plastically relaxed Ge/Si(001) heteroepitaxial films is commonly observed to decrease progressively with their thickness due to mutual annihilation. However, there exists a saturation limit, known as the geometrical limit, beyond which a further decrease of the TDD in the Ge film is hindered. Here, we show that such a limit can be overcome in SiGe/Ge/Si heterostructures thanks to the beneficial role of the second interface. Indeed, we show that ${\mathrm{Si}}_{0.06}{\mathrm{Ge}}_{0.94}/\mathrm{Ge}/\mathrm{Si}\left(001\right)$ films display a TDD remarkably lower than the saturation limit of Ge/Si(001). Such a result is interpreted with the help of dislocation dynamics simulations. The reduction of TDD is attributed to the enhanced mobility acquired by preexisting threading dislocations after bending at the new interface to release the strain in the upper layer. Importantly, we demonstrate that the low TDD achieved in ${\mathrm{Si}}_{0.06}{\mathrm{Ge}}_{0.94}/\mathrm{Ge}/\mathrm{Si}$ layers is preserved also when a second, relaxed Ge layer is subsequently deposited. This makes the present reverse-grading technique of direct interest also for achieving a low TDD in pure-Ge films.

We introduce a continuum model of deposition and surface diffusion tackling semiconductor heteroepitaxy also in the presence of misfit dislocations. During the evolution defects are inserted on the fly whenever their presence lowers the energy of the system, and the corresponding stress field is added to the one produced by lattice mismatch. An application to Ge/Si is provided. The wealth of qualitatively different behaviors experimentally reported in the literature is reproduced.

Ge vertical heterostructures grown on deeply-patterned Si(001) were first obtained in 2012 (C.V. Falub et al., Science2012, 335, 1330–1334), immediately capturing attention due to the appealing possibility of growing micron-sized Ge crystals largely free of thermal stress and hosting dislocations only in a small fraction of their volume. Since then, considerable progress has been made in terms of extending the technique to several other systems, and of developing further strategies to lower the dislocation density. In this review, we shall mainly focus on the latter aspect, discussing in detail 100% dislocation-free, micron-sized vertical heterostructures obtained by exploiting compositional grading in the epitaxial crystals. Furthermore, we shall also analyze the role played by the shape of the pre-patterned substrate in directly influencing the dislocation distribution.

We report on the influence of elastic strain on solid-state dewetting. Using continuum modeling, we first study the consequences of elastic stress on the pinching of the film away from the triple line during dewetting. We find that elastic stress in the solid film decreases both the time and the distance at which the film pinches in such a way that the dewetting front is accelerated. In addition, the spatial organization of islands emerging from the dewetting process is affected by strain. As an example, we demonstrate that ordered arrays of quantum dots can be achieved from solid-state dewetting of a square island in the presence of elastic stress.