Related papers: Laves phase crystal analysis (LaCA): Atomistic ide…
Activation of non-basal slip is essential in improving the deformability of hexagonal crystals. However, the mechanism of non-basal slip remains largely unknown, especially for complex intermetallics such as Laves phases. In this work, the…
Molecular dynamics simulations of crack propagation are performed for two extreme cases of complex metallic alloys (CMAs): In a model quasicrystal the structure is determined by clusters of atoms, whereas the model C15 Laves phase is a…
The analysis of defects and defect dynamics in crystalline materials is important for fundamental science and for a wide range of applied engineering. With increasing system size the analysis of molecular-dynamics simulation data becomes…
Canonical Correlation Analysis, CCA, is a widely used multivariate method in omics research for integrating high dimensional datasets. CCA identifies hidden links by deriving linear projections of features maximally correlating datasets.…
We investigate experimentally and numerically the defect configurations emerging when a cholesteric liquid crystal is confined to a spherical shell. We uncover a rich scenario of defect configurations, some of them non-existent in nematic…
The cubic $C$15 CaAl$_2$ Laves phase is a crucial brittle intermetallic precipitate in Mg-Al-Ca alloys. Although knowledge of the mechanical properties of coexisting phases is essential for improved alloy design, the fracture toughness is…
The Laves phase skeleton in cast Mg-Al-Ca alloys is known to provide considerable strengthening. Laves phases such as CaMg$_2$ (C14), Ca(Al,Mg)$_2$ (C36), and CaAl2 (C15) have high melting points, high hardness at room and elevated…
The defect morphology is an essential aspect of the evolution of crystals' microstructure and its response to stress. Existing methods either only report defect concentration or characterize only some of the defect morphologies. The need…
We investigate the phase structure of a two-dimensional lattice CP(1) model with a $\theta$ term. In particular, we aim to identify a critical region expected to exist along a $\theta=\pi$ line. To explore the phase structure…
Three-dimensional lattices are fundamental to solid-state physics. The description of a lattice with an atomic basis constitutes the necessary information to predict solid phase properties and evolution. Here, we present a new algorithm for…
We demonstrate the utility of an unsupervised machine learning tool for the detection of phase transitions in off-lattice systems. We focus on the application of principal component analysis (PCA) to detect the freezing transitions of…
Laves phases often form as secondary phases in metallic alloys and have a significant effect on their structural properties. Thus, phase stability studies for these chemically and structurally complex phases in addition to mechanical…
Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline…
Controlling crystalline material defects is crucial, as they affect properties of the material that may be detrimental or beneficial for the final performance of a device. Defect analysis on the sub-nanometer scale is enabled by…
Crystal defects can highlight interesting quantum features by coupling to the low-energy Hamiltonian $H$. Here we show that independently of this $H$ coupling, topological crystalline defects can generate new features by directly modifying…
Recent advances in scanning transmission electron and scanning tunneling microscopies allow researchers to measure materials structural and electronic properties, such as atomic displacements and charge density modulations, at an Angstrom…
Liquid crystals have proven to provide a versatile experimental and theoretical platform for studying topological objects such as vortices, skyrmions, and hopfions. In parallel, in hard condensed matter physics, the concept of topological…
The geometric phase analysis (GPA) algorithm is known as a robust and straightforward technique that can be used to measure lattice strains in high resolution transmission electron microscope (TEM) images. It is also attractive for analysis…
This paper presents a regularized regression model with a two-level structural sparsity penalty applied to locate individual atoms in a noisy scanning transmission electron microscopy image (STEM). In crystals, the locations of atoms is…
Identifying crystal defects is vital for unraveling the origins of many physical phenomena. Traditionally used order parameters are system-dependent and can be computationally expensive to calculate for long molecular dynamics simulations.…