相关论文: Computational Design of Stable and Highly Ion-cond…
Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…
Solid state lithium- and sodium-ion batteries utilize solid ionicly conducting compounds as electrolytes. However, the ionic conductivity of such materials tends to be lower than their liquid counterparts, necessitating research efforts…
Critical to the development of improved solid oxide fuel cell (SOFC) technology are novel compounds with high oxygen reduction reaction (ORR) catalytic activity and robust stability under cathode operating conditions. Approximately 2145…
In this paper we consider the problem of finding stable maxima of expensive (to evaluate) functions. We are motivated by the optimisation of physical and industrial processes where, for some input ranges, small and unavoidable variations in…
Stable and fast ionic conductors for magnesium cathode materials have the prospect of enabling high energy density batteries beyond current Lithium-ion technologies. So far, only a few candidate materials have been identified leading to…
We develop a fast and scalable computational framework to solve large-scale and high-dimensional Bayesian optimal experimental design problems. In particular, we consider the problem of optimal observation sensor placement for Bayesian…
We introduce a Bayesian optimization approach to guide the sputter deposition of molybdenum thin films, aiming to achieve desired residual stress and sheet resistance while minimizing susceptibility to stochastic fluctuations during…
Electronic materials exhibiting phase transitions between metastable states (e.g., metal-insulator transition materials with abrupt electrical resistivity transformations) are challenging to decode. For these materials, conventional machine…
Guaranteeing real-time and accurate object detection simultaneously is paramount in autonomous driving environments. However, the existing object detection neural network systems are characterized by a tradeoff between computation time and…
Exploring the vast composition space of multi-component alloys presents a challenging task for both \textit{ab initio} (first principles) and experimental methods due to the time-consuming procedures involved. This ultimately impedes the…
Large-scale multi-objective optimization poses challenges to existing evolutionary algorithms in maintaining the performances of convergence and diversity because of high dimensional decision variables. Inspired by the motion of particles…
Design optimization of engineering systems with multiple competing objectives is a painstakingly tedious process especially when the objective functions are expensive-to-evaluate computer codes with parametric uncertainties. The…
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for computing ionic conductivity in 21 lithium…
Solid-ion conductors (SICs) comprising non-ionic plastic crystals and lithium salts often require compositing with polymers to render them processable for use in solid-state lithium-metal batteries. Here, we show that polymer-doped plastic…
A glass is conventionally obtained by cooling a bulk supercooled liquid through its glass transition temperature. The discovery of ultrastable glasses prepared using physical vapor deposition, together with the recent multiplication of…
We study the transport properties of dilute electrolyte solutions on the basis of the fluctuating hydrodynamic equation, which is a set of nonlinear Langevin equations for the ion densities and flow velocity. The nonlinearity of the…
Recent advances in multistable metamaterials reveal a link between structural configuration transition and Boolean logic, heralding a new generation of computationally capable intelligent materials. To enable higher-level computation,…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
Ultrafast electron diffraction using MeV energy beams(MeV-UED) has enabled unprecedented scientific opportunities in the study of ultrafast structural dynamics in a variety of gas, liquid and solid state systems. Broad scientific…
High-performance catalysts are crucial for sustainable energy conversion and human health. However, the discovery of catalysts faces challenges due to the absence of efficient approaches to navigating vast and high-dimensional structure and…