Related papers: About the tolerance factor for pyrochlores and rel…
Particle pair-correlations are broadly used to describe particle distributions in chemistry, physics, and material science. Many theoretical methods require the pair-correlation to predict material properties such as fluid flow, thermal…
Many materials containing colloids or polymers are polydisperse: They comprise particles with properties (such as particle diameter, charge, or polymer chain length) that depend continuously on one or several parameters. This review…
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…
The sensitivity of the native states of protein-like heteropolymers to mutations modelled as perturbations in the interaction potential between amino acids is studied. The stability threshold against mutations is shown to be zero for random…
Bayes factors for composite hypotheses have difficulty in encoding vague prior knowledge, as improper priors cannot be used and objective priors may be subjectively unreasonable. To address these issues I revisit the posterior Bayes factor,…
An arbitrarily reliable quantum computer can be efficiently constructed from noisy components using a recursive simulation procedure, provided that those components fail with probability less than the fault-tolerance threshold. Recent…
Rapid progress in additive manufacturing methods has created a new class of ultralight and strong architected metamaterials that resemble periodic truss structures. The mechanical performance of these metamaterials with a very large number…
This review paper summarizes the current state-of-art and challenges for the future developments of fiber-reinforced composites for structural applications with multifunctional capabilities. After a brief analysis of the reasons of the…
The synthesis and characterization of the pyrochlore solid solutions, Y2Ti2-xNbxO7-y, Lu2Ti2-xNbxO7-y, Y2Ti2-xTaxO7-y and Lu2TiTaO7-y (-0.4<y<0.5), is described. Synthesis at 1600 C, and 10-5 Torr yields oxygen deficiency in all systems.…
The point group symmetry of materials is closely related to their physical properties and quite important for material modeling. However, superlattice materials have more complex symmetry conditions than crystals due to their multilevel…
Proteins contain a large fraction of regular, repeating conformations, called secondary structure. A simple, generic definition of secondary structure is presented which consists of measuring local correlations along the protein chain.…
We develop a new robust stopping criterion in Partial Least Squares Regressions (PLSR) components construction characterised by a high level of stability. This new criterion is defined as a universal one since it is suitable both for PLSR…
We critically discuss the application of the Wertheim's theory to classes of complex associating fluids that can be today engineered in the laboratory as patchy colloids and to the prediction of their peculiar gas-liquid phase diagrams. Our…
Practitioners making decisions based on causal effects typically ignore structural uncertainty. We analyze when this uncertainty is consequential enough to warrant methodological solutions (Bayesian model averaging over competing causal…
We present a framework to formally describe probabilistic system behavior and symbolically reason about it. In particular we aim at reasoning about possible failures and fault tolerance. We regard systems which are composed of different…
Discovering materials with new structural chemistry is key to achieving transformative functionality. Generative artificial intelligence offers a scalable route to propose candidate crystal structures. We introduce a reliable low-cost proxy…
A model is constructed in which pair potentials are combined with the cluster expansion method in order to better describe the energetics of structurally relaxed substitutional alloys. The effect of structural relaxations away from the…
A theoretical scaling law for the size effect of the strength of brittle materials is presented. To some extend, it can be seen as an extension of the well known Weibull law. For that a correlated Random Fields is used to model the…
Confidence limits are common place in physics analysis. Great care must be taken in their calculation and use, especially in cases of limited statistics when often one-sided limits are quoted. In order to estimate the stability of the…
Many scientific applications involve testing theories that are only partially specified. This task often amounts to testing the goodness-of-fit of a candidate distribution while allowing for reasonable deviations from it. The tolerant…