相关论文: Order Parameter Engineering for Random Systems
The study of combinations of drugs/drug-schedules gained increasing attention in various therapeutic areas recently. In oncology, the aim of phase I combination clinical trial is to find the maximum tolerated combination (MTC). Many…
The development of high-performance materials for microelectronics, energy storage, and extreme environments depends on our ability to describe and direct property-defining microstructural order. Our present understanding is typically…
For (CoCrFeMn)$_{100-x}$Al$_{x}$ high-entropy alloys, we investigate the phase evolution with increasing Al-content (0 $\le$ x $\le$ 20 at.%). From first-principles theory, the Al-doping drives the alloy structurally from FCC to BCC…
Structures and properties of many inorganic compounds have been collected historically. However, it only covers a very small portion of possible inorganic crystals, which implies the presence of numerous currently unknown compounds. A…
We introduce systematic methods to create optimal designs for order-of-addition (OofA) experiments, those that study the order in which $m$ components are applied---for example, the order in which chemicals are added to a reaction or layers…
Of current importance for alloy design is controlling chemical ordering through processing routes to optimize an alloy's mechanical properties for a desired application. However, characterization of chemical ordering remains an ongoing…
Small molecules exhibiting desirable property profiles are often discovered through an iterative process of designing, synthesizing, and testing sets of molecules. The selection of molecules to synthesize from all possible candidates is a…
In an order-of-addition (OofA) experiment, the sequence of m different components can significantly impact the experiment's response. In many OofA experiments, the components are subject to constraints, where certain orders are impossible.…
Topological phases of matter$\unicode{x2013}$comprising both insulators and semimetals$\unicode{x2013}$offer great potential for quantum applications, but identifying new candidates remains challenging due to expensive first-principles…
We develop an optimization-based algorithm for parametric model order reduction (PMOR) of linear time-invariant dynamical systems. Our method aims at minimizing the $\mathcal{H}_\infty \otimes \mathcal{L}_\infty$ approximation error in the…
We introduce the concept of {\it self-referential order} which provides a way to quantify structural organization in non crystalline materials. The key idea consists in the observation that, in a disordered system, where there is no ideal,…
Systems may depend on parameters which one may control, or which serve to optimise the system, or are imposed externally, or they could be uncertain. This last case is taken as the ``Leitmotiv'' for the following. A reduced order model is…
Establishing a data-driven pipeline for the discovery of novel materials requires the engineering of material features that can be feasibly calculated and can be applied to predict a material's target properties. Here we propose a new class…
Many systems in nature and the synthetic world involve ordered arrangements of units on two-dimensional surfaces. We review here the fundamental role payed by both the topology of the underlying surface and its detailed curvature. Topology…
Amorphous solids such as glass are ubiquitous in our daily life and have found broad applications ranging from window glass and solar cells to telecommunications and transformer cores. However, due to the lack of long-range order, the…
Amorphous interfacial complexions have been shown to restrict grain growth and improve damage tolerance in nanocrystalline alloys, with increased chemical complexity stabilizing the complexions themselves. Here, we investigate local…
Equiatomic NiCoCr solid solutions have been recently shown to display exceptional mechanical properties, that have been suggested to be linked to nanostructural short-range order (SRO) features that may arise from thermal treatments, such…
Partial differential equations (PDEs) are widely used for modeling various physical phenomena. These equations often depend on certain parameters, necessitating either the identification of optimal parameters or the solution of the…
In therapeutic design, balancing various physiochemical properties is crucial for molecule development, similar to how Multiparameter Optimization (MPO) evaluates multiple variables to meet a primary goal. While many molecular features can…
Local chemical ordering strongly influences the behavior of complex concentrated alloys, yet its characterization remains challenging due to the nanoscale dimensions and scattered spatial distribution of the ordered domains. Here, we study…