Related papers: Assessing the Utility of Structure in Amorphous Ma…
Some fluids are known to behave anomalously. The so-called structural anomaly which means that the fluid becomes less structures under isothermal compression is among the most frequently discussed ones. Several methods for quantifying the…
Nature hosts a wealth of materials showcasing intricate structures intertwining order, disorder, and hierarchy, delivering resilient multifunctionality surpassing perfect crystals or simplistic disordered materials. The engineering of such…
We study the geometrical properties of the utility space (the space of expected utilities over a finite set of options), which is commonly used to model the preferences of an agent in a situation of uncertainty. We focus on the case where…
Complexity is a measure of information content. Crystalline materials are not complex systems because their structures can be represented tersely using the language of crystallography. Disordered materials are also structurally simple if…
Amorphous materials are solids that lack long-range atomic order but possess complex short- and medium-range order. Unlike crystalline materials that can be described by unit cells containing few up to hundreds of atoms, amorphous materials…
The properties of bulk nanostructured materials are often controlled by atomic scale features like segregation along defects or composition gradients. Here we discuss about the complimentary use of TEM and APT to obtain a full description…
We discuss existing and new computational analysis techniques to classify local atomic arrangements in large-scale atomistic computer simulations of crystalline solids. This article includes a performance comparison of typical analysis…
AMORPH utilizes a new Bayesian statistical approach to interpreting X-ray diffraction results of samples with both crystalline and amorphous components. AMORPH fits X-ray diffraction patterns with a mixture of narrow and wide components,…
Topological phases of matter are ubiquitous in crystals, but less is known about their existence in amorphous systems, that lack long-range order. In this perspective, we review the recent progress made on theoretically defining amorphous…
Much of our understanding of complex structures is based on simplification: for example, metal-organic frameworks are often discussed in the context of "nodes" and "linkers", allowing for a qualitative comparison with simpler inorganic…
A dilatation structure is a concept in between a group and a differential structure. In this article we study fundamental properties of dilatation structures on metric spaces. This is a part of a series of papers which show that such a…
The constraints on the models for the structure formation arising from various cosmological observations at different length scales are reviewed. The status of different models for structure formation is examined critically in the light of…
The inherent structure approach, wherein thermodynamic and structural changes in glass forming liquids are analyzed in terms of local potential energy minima that the liquid samples, has recently been applied extensively to the study of…
Structural organization and correlations are studied in very large packings of equally sized acrylic spheres, reconstructed in three-dimensions by means of X-ray computed tomography. A novel technique, devised to analyze correlations among…
Observability is a modelling property that describes the possibility of inferring the internal state of a system from observations of its output. A related property, structural identifiability, refers to the theoretical possibility of…
Context. A porous and/or fractal description can generally be applied where particles have undergone coagulation into aggregates. Aims. To characterise finite-sized, porous and fractal particles and to understand the possible limitations of…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
We explore the structural signatures of excitations in amorphous materials with the atomic cluster expansion (ACE), a universal and complete linear basis of descriptors of the atomic environment. Body-orderd linear classifiers are…
Decision theory does not traditionally include uncertainty over utility functions. We argue that the a person's utility value for a given outcome can be treated as we treat other domain attributes: as a random variable with a density…
Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures,…