Related papers: Metastable defect phase diagrams as a tool to desc…
As a two-dimensional planar material with low depth profile, a metasurface can generate non-classical phase distributions for the transmitted and reflected electromagnetic waves at its interface. Thus, it offers more flexibility to control…
Recognition of the role of extended defects on local phase transitions has led to the conceptualization of the defect phase, localized thermodynamically stable interfacial states that have since been applied in a myriad of material systems…
Extended one- and two-dimensional defects in crystalline materials are usually metastable. The thermodynamic ground state of the material is presumed to be defect-free. Here, we investigate the conditions under which extended defects, such…
We use three-dimensional phase-field simulations to investigate the dynamics of the two-phase composite patterns formed upon during solidification of eutectic alloys. Besides the spatially periodic lamellar and rod patterns that have been…
We develop a new approach to determining LJ-EAM potentials for alloys and use these to determine the solid-liquid phase diagrams for binary metallic alloys using Kofke's Gibbs-Duhem integration technique combined with semigrand canonical…
Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing…
Metastable self-organized electronic states in quantum materials are of fundamental importance, displaying emergent dynamical properties that may be used in new generations of sensors and memory devices. Such states are typically formed…
Phase diagrams play a primary role in the understanding of materials properties. For iron-based superconductors (Fe-SC), the correct definition of their phase diagrams is crucial because of the close interplay between their…
Artificial antiferromagnets and synthetic metamagnets have attracted much attention recently due to their potential for many different applications. Under some simplifying assumptions these systems can be modeled by thin Ising metamagnetic…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
High-entropy alloys, which exist in the high-dimensional composition space, provide enormous unique opportunities for realizing unprecedented structural and functional properties. A fundamental challenge, however, lies in how to predict the…
We investigate bulk thermodynamic and microscopic structural properties of amorphous solids in the framework of the phase-field crystal (PFC) model. These are metastable states with a non-uniform density distribution having no long-range…
The element of metastability is incorporated in the fluctuating nonlinear hydrodynamic description of the mode coupling theory (MCT) of the liquid-glass transition. This is achieved through the introduction of the defect density variable…
In alloy solidification, the transport processes of heat and solute result in morphological instability of the interface, forming different patterns of solidification structure and determining the mechanical properties of components. As the…
The concept of periodic structures has driven the development of advanced materials like photonic and phononic crystals. These metamaterials typically rely on complex repeating units or meta-atoms, limiting their adaptability after…
Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…
Metal-organic frameworks (MOFs) are highly interesting and tunable materials. By incorporating spatial defects into their atomic structure, MOFs can be finetuned to exhibit precise chemical functionalities, extending their applicability in…
This work unravels the atomic details of the interaction of solute atoms with nanoscale crystalline defects. The complexity of this phenomenon is elucidated through detailed atom probe tomographic investigations on epitaxially-strained,…
We give a full account of a recently proposed theory that explicitly relates the bulk phase diagram of a binary colloidal mixture to its phase stacking phenomenology under gravity [Soft Matter 9, 8636 (2013)]. As we demonstrate, the full…
Defect phase diagrams provide a unified description of crystal defect states for materials design and are central to the scientific objectives of the Collaborative Research Centre (CRC) 1394. Their construction requires the systematic…