Related papers: Progress, challenges and perspectives of computati…
Corrosion is a pervasive issue that impacts the structural integrity and performance of materials across various industries, imposing a significant economic impact globally. In fields like aerospace and defense, developing…
In this perspective piece, I benchmark gallium arsenide, silicon, and germanium as material platforms for gate-defined quantum dot spin qubits. I focus on materials stacks, quantum dot architectures, bandstructure properties and qualifiers…
This article is intended to an introductory lecture in material physics, in which the modern computational group theory and the electronic structure calculation are in collaboration. The effort of mathematicians in field of the group…
Designing optimal formulations is a major challenge in developing electrolytes for the next generation of rechargeable batteries due to the vast combinatorial design space and complex interplay between multiple constituents. Machine…
Inspired by the wisdom of metallurgists in designing new alloys, the Integrated Computational Materials Engineering (ICME) based design strategy is proposed for development of Si based anodes for Li-ion batteries (LIBs). The strategy starts…
We propose a comprehensive set of indicators (including methods to obtain and analyse them) for computational screening of candidate cathode materials for rechargeable Zn-ion aqueous batteries relying on Zn$^{2+}$ intercalation processes.…
Due to their abundant use in all-solid-state lasers, nonlinear optical (NLO) crystals are needed for many applications across diverse fields such as medicine and communication. However, because of conflicting requirements, the design of…
An analysis of thermal transients from non-equilibrium ab initio molecular-dynamics simulations can be used to calculate the thermal conductivity of materials with a short phonon mean-free path. We adapt the approach-to-equilibrium…
The atomic-level structure of bulk metallic glasses is a key determinant of their properties. An accurate representation of amorphous systems in computational studies has traditionally required large supercells that are unfortunately…
Machine learning (ML) techniques have rapidly found applications in many domains of materials chemistry and physics where large data sets are available. Aiming to accelerate the discovery of materials for battery applications, in this work,…
In this paper, we introduce an approach for the prediction of capacity for over 100,000 spinel compounds relevant for battery materials, from which we propose the 20 most promising candidate materials. In the design of batteries, selecting…
Concentrated colloidal suspensions are a well-tested model system which has a glass transition. Colloids are suspensions of small solid particles in a liquid, and exhibit glassy behavior when the particle concentration is high; the…
Lithium borosilicate (LBS) glass is a prototypical lithium-ion conducting oxide glasses available for an all-solid state buttery. Nevertheless, the atomistic modeling of LBS glass using $ab$ $initio$ (AIMD) and classical molecular dynamics…
Multivalent batteries are an energy storage technology with the potential to surpass lithium-ion batteries, however their performance has been limited by the low voltages and poor solid-state ionic mobility of available cathodes. A…
Further technological advancement of both lithium-ion and emerging battery technologies can be catalyzed by an improved understanding of the chemistry and working mechanisms of the solid electrolyte interphases (SEIs) that form at…
Aqueous batteries play an increasingly important role for the development of sustainable and safety-prioritised energy storage solutions. Compared to conventional lithium-ion batteries, the cell chemistry in aqueous batteries share many…
Lithium--sulfur (Li/S) batteries are regarded as one of the most promising energy storage devices beyond lithium-ion batteries because of their high energy density of 2600 Wh/kg and an affordable cost of sulfur. Meanwhile, some challenges…
Strongly correlated materials are profoundly affected by the repulsive electron-electron interaction. This stands in contrast to many commonly used materials such as silicon and aluminum, whose properties are comparatively unaffected by the…
Computational screening methods have been accelerating discovery of new materials and deployment of technologies based on them in many areas from batteries and alloys to photovoltaics and separation processes. In this review, we focus on…
Hybrid electrolyte materials comprising polymer-ionic salt matrixes embedded with garnet particles constitute a promising class of materials for the realization of all-solid-state batteries. In addition to providing solutions to the safety…