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The exceptional combination of strength and ductility in multi-component alloys is often attributed to the interaction of dislocations with the various solute atoms in the alloy. To study these effects on the mechanical properties of such…
Spontaneous liquid-liquid phase separation is commonly understood in terms of phenomenological mean-field theories. These theories correctly predict the structural features of the fluid at sufficiently long time scales and wavelengths.…
The computational method of discrete dislocation dynamics (DDD), used as a coarse-grained model of true atomistic dynamics of lattice dislocations, has become of powerful tool to study metal plasticity arising from the collective behavior…
We employ two different atomistic methods to investigate solute-defect interactions in nanosized palladium-hydrogen (Pd-H) systems across multiple time scales. The first method, referred to as Diffusive Molecular Dynamics (DMD), focuses on…
The structural evolution of oxides in dispersion-strengthened superalloys during laser-powder bed fusion is considered in detail. Alloy chemistry and process parameter effects on oxide structure are assessed through a parameter study on the…
Density functional theory and ab initio molecular dynamics simulations are applied to investigate the migration of Mn(II) ions to above-surface sites on spinel Li(x)Mn(2)O(4) (001) surfaces, the subsequent Mn dissolution into the organic…
Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials been widely studied for emerging electronic properties. In this work, we use computational simulations to examine the water adsorption on TMDs…
Dynamic mode decomposition (DMD) has proven to be a valuable tool for the analysis of complex flow-fields but the application of this technique to flows with moving boundaries is not straightforward. This is due to the difficulty in…
We report a study on the static and dynamic properties of several liquid 5$d$ transition metals at thermodynamic conditions near their respective melting points. This is performed by resorting to ab initio molecular dynamics simulations in…
Dislocations - linear defects within the crystal lattice of, e.g., metals - already have been directly observed and analyzed for nearly a century. While experimental characterization methods can nowadays reconstruct three-dimensional…
Disordered solids, straddling the solid-fluid boundary, lack a comprehensive continuum mechanical description. They exhibit a complex microstructure wherein multiple meta-stable states exist. Deforming disordered solids induces particles…
During the plastic deformation of crystalline materials, 3d dislocation networks form based on dislocation junctions. Particularly, immobile Lomer junctions are essential for the stability of dislocation networks. However, the formed Lomer…
Three-dimensional (3D) simulations of the structure of liquid crystal (LC) torons, topologically protected distortions of the LC director field, under material flows are rare but essential in microfluidic applications. Here, we show that…
From the laboratory to real-world applications, synthesis of two dimensional (2D) materials requires modular techniques to control morphology, structure, chemistry, and the plethora of exciting properties arising from these nanoscale…
Langmuir monolayers are advantageous systems used to investigate how lipid membranes get involved in the physiology of many living structures, such as collapse phenomena in alveolar structures. Much work focuses on characterizing the…
A phase-field approach to the dynamics of liquid-solid interfaces that evolve due to precipitation and/or dissolution is presented. For the purpose of illustration and comparison with other methods, phase field simulations were carried out…
With decreasing system sizes, the mechanical properties and dominant deformation mechanisms of metals change. For larger scales, bulk behavior is observed that is characterized by a preservation and significant increase of dislocation…
The multi-scale nature of architectured materials raises the need for advanced experimental methods suitable for the identification of their effective properties, especially when their size is finite and they undergo extreme deformations.…
The dissolution of rocks by rainfall commonly generates streamwise parallel channels, yet the occurrence of these natural patterns remains to be understood. Here, we report the emergence in the laboratory of a streamwise dissolution pattern…
The theoretical and computational framework of finite deformation mesoscale field dislocation mechanics (MFDM) is used to understand the salient aspects of kink-band formation in Cu-Nb nano-metallic laminates (NMLs). A conceptually minimal,…