Related papers: Constructing phase diagrams for defects by correla…
The transition between gapped (semiconducting) and gapless (metallic) phases and tunability of bandgap in materials is a very lucrative yet considerably challenging goal for new-age device preparation. For bulk materials and for…
We present a novel method for predicting binary phase diagrams through the automatic construction of a minimal basis set of representative templates. The core assumption is that any materials space can be divided into a small number of…
Previous and present "academic" research aiming at atomic scale understanding is mainly concerned with the study of individual molecular processes possibly underlying materials science applications. Appealing properties of an individual…
Progresses in additive manufacturing technologies allow the realization of finely graded microstructured materials with tunable mechanical properties. This paves the way to a wealth of innovative applications, calling for the combined…
Deviations from the perfect atomic arrangements in crystals play an important role in affecting their properties. Similarly, diffusion of such deviations is behind many microstructural changes in solids. However, observation of point defect…
There are still debates regarding the mechanisms that lead to hot cracking in parts build by additive manufacturing (AM) of non-weldable Ni-based superalloys. This lack of in-depth understanding of the root causes of hot cracking is an…
Defects in crystalline materials control the properties of materials, and their characterization focuses our strategies to optimize performance. Electron microscopy has served as the backbone of our understanding of defect structure and…
Crystal defects are often rationalized through broken-bond counting via the nearest neighbor coordination number. In this work, we highlight that this perspective overlooks intrinsic heterogeneities in interatomic spacing that decisively…
Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated in atomistic simulations because of the finite size of the…
Advancement in manufacturing methods enable designing so called metamaterials with a tailor-made microstructure. Microstructure affects materials response within a length-scale, where we model this behavior by using the generalized…
We provide a numerical platform for the analysis of particle shape and topology effect on the macroscopic behavior of granular media. We work within a Discrete Element Method (DEM) framework and apply a peridynamic model for deformable…
We study the phase diagram and the commensurate-incommensurate transitions in a phase field model of a two-dimensional crystal lattice in the presence of an external pinning potential. The model allows for both elastic and plastic…
Germanium is the base element in many phase-change materials, i.e. systems that can undergo reversible transformations between their crystalline and amorphous phases. They are widely used in current digital electronics and hold great…
Synthesizing distinct phases and controlling the crystalline defects in them are key concepts in materials and process design. These approaches are usually described by decoupled theories, with the former resting on equilibrium…
Materials with tailored quantum properties can be engineered from atomic scale assembly techniques, but existing methods often lack the agility and accuracy to precisely and intelligently control the manufacturing process. Here we…
Microalloying elements tend to segregate to the matrix-precipitate phase boundaries to reduce the interfacial energy. The segregation mechanism is emerging as a novel design strategy for developing precipitation-hardened alloys with…
Recent advances in scanning transmission electron microscopy (STEM) allow to observe solid-state transformations and reactions in materials induced by thermal stimulus or electron beam on the atomic level. However, despite the rate at which…
Amorphous interfacial complexions have been shown to restrict grain growth and improve damage tolerance in nanocrystalline alloys, with increased chemical complexity stabilizing the complexions themselves. Here, we investigate local…
The phase-field method has become a useful tool for the simulation of classical metallurgical phase transformations as well as other phenomena related to materials science. The thermodynamic consistency that forms the basis of these…
We present results on the identification of phase transitions in ferrimagnetic GdFeCo alloys using machine learning. The approach for finding phase transitions in the system is based on the `learning by confusion' scheme, which allows one…