Related papers: Structure maps for MAX phases formability revisite…
Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure prediction methods, which rely solely on energetic factors to…
Revealing the structure of complex biological macromolecules, such as proteins, is an essential step for understanding the chemical mechanisms that determine the diversity of their functions. Synchrotron based x-ray crystallography and…
The complex dynamics of baker's map and its variants in an infinite-precision mathematical domain have been extensively analyzed in the past five decades. However, their real structure implemented in a finite-precision computer remains…
Computational materials discovery relies on the generation of plausible crystal structures. The plausibility is typically judged through density functional theory methods which, while typically accurate at zero Kelvin, often favor…
Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial…
Acquiring plausible pathways on high-dimensional structural distributions is beneficial in several domains. For example, in the drug discovery field, a protein conformational pathway, i.e. a highly probable sequence of protein structural…
Biological mixtures such as the cytosol may consist of thousands of distinct components. There is now a substantial body of evidence showing that, under physiological conditions, intracellular mixtures can phase separate into spatially…
A method to define the complex structure and separate the conformal mode is proposed for a surface constructed by two-dimensional dynamical triangulation. Applications are made for surfaces coupled to matter fields such as $n$ scalar fields…
The potential of a wide range of layered ternary carbide and nitride MAX phases as conductors in interconnect metal lines in advanced CMOS technology nodes has been evaluated using automated first principles simulations based on density…
Breast cancer exhibits intricate morphological and dynamical heterogeneity across cellular, tissue, and tumor scales, posing challenges to conventional modeling approaches that fail to capture its nonlinear, self-similar, or self-affine,…
The incorporation of o-MAX phases, characterized by out-of-plane atomic arrangements, provides valuable extensions to the MAX phase family, driven by their superior thermomechanical properties, which are suitable for high-temperature…
Strong light-matter coupling occurs when the coupling strength between a confined electromagnetic mode and a molecular resonance exceeds losses to the environment. The study of strong coupling has been motivated by applications such as…
We present a study of the structure of phase diagrams for matter-radiation systems, based on the use of coherent states and the catastrophe formalism, that compares very well with the exact quantum solutions as well as providing analytical…
Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from energy storage to communication, catalysis, sensing,…
Networks are widely used in the biological, physical, and social sciences as a concise mathematical representation of the topology of systems of interacting components. Understanding the structure of these networks is one of the outstanding…
Over the past three decades the established view of a nearly homogeneuous, featureless Universe on scales larger than a few Megaparsec has been completely overhauled. In particular through the advent of ever larger galaxy redshift surveys…
The magnetic configurations of barcode-type magnetic nanostructures consisting of alternate ferromagnetic and nonmagnetic layers arranged within a multilayer nanotube structure are investigated as a function of their geometry. Based on a…
Despite the simplicity of its molecular unit, water is a challenging system because of its uniquely rich polymorphism and predicted but yet unconfirmed features. Introducing a novel space of generalized coordinates that capture changes in…
The precise mechanisms underlying the failure of multi-phase materials may be strongly dependent on the material's microstructural morphology. Micromechanical modeling has provided much insight into this dependence, but uncertainties remain…
In functionally graded materials (FGMs) fabricated using directed energy deposition (DED) additive manufacturing (AM), cracks may form due to interdendritic stress during solidification, the formation of intermetallics, or the buildup of…