Related papers: Progress, challenges and perspectives of computati…
Polycrystalline LiMnBO3 is a promising cathode material for Li-ion batteries. In this work, we investigated the thermal, structural and electrical properties of glassy and nanocrystallized materials having the same chemical composition. The…
Glass composition screening is essential for advancing new glass materials, yet the inherent complexity of multicomponent systems presents significant challenges. Current supervised learning methods for this task rely heavily on large…
The performance of all-solid-state battery (ASSB) cathodes strongly depends on their microstructure. Optimizing the cathode morphology can therefore enhance effective macroscopic properties such as ionic and electronic conductivity. The…
Many modern-day applications require the development of new materials with specific properties. In particular, the design of new glass compositions is of great industrial interest. Current machine learning methods for learning the…
Superconducting materials find applications in a rapidly growing number of technological areas, and searching for novel superconductors continues to be a major scientific task. However, the steady increase in the complexity of candidate…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Silicon carbide has emerged as a promising material platform for quantum photonics and nonlinear optics. These properties make the development of integrated photonic components in high-quality silicon carbide a critical aspect for the…
Borosilicate glasses are traditionally challenging to model using atomic scale simulations due to the composition and thermal history dependence of the coordination state of B atoms. Here, we report a new empirical interatomic potential…
This thesis focuses on two different, but complementary, aspects of the modification of gallium lanthanum sulphide (GLS) glasses. Firstly the addition of transition metal ions as dopants is examined and their potential for use as active…
Solar-energy plays an important role in solving serious environmental problems and meeting high-energy demand. However, the lack of suitable materials hinders further progress of this technology. Here, we present the largest inorganic…
In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is to emphasize new directions in the use of such ab initio…
It has been a long-standing materials science challenge to establish structure-property relations in amorphous solids. Here we introduce a rotation-variant local structure representation that enables different predictions for different…
Understanding degradation processes in lithium ion batteries is essential for improving long term performance and advancing sustainable energy technologies. Tin selenide (SnSe) has emerged as a promising anode material due to the high…
This paper reviews recent advances in the field of metallic glasses, focusing on the development of novel experimental techniques and in silico models. We discuss progress in experimental characterization, additive manufacturing, multiscale…
Organic-inorganic halide perovskites present a number of challenges for first-principles atomistic materials modelling. These `plastic crystals' feature dynamic processes across multiple length-scales and time-scales, which include: (i)…
The rapid development of computational materials science powered by machine learning (ML) is gradually leading to solutions to several previously intractable scientific problems. One of the most prominent is machine learning interatomic…
We apply a recently developed optimization scheme to obtain effective potentials for alkali and alkaline-earth aluminosilicate glasses that contains lithium, sodium, potassium, or calcium as modifiers. As input data for the optimization, we…
Compositionally complex materials have demonstrated extraordinary promise for structural robustness in extreme environments. Of these, the most commonly thought of are high entropy alloys, where chemical complexity grants uncommon…
Solid-state semiconductor lasers underpin technologies from telecommunications and data storage to sensing, medical diagnostics, and emerging quantum communication. Polaritons-hybrid exciton-photon states have further extended this reach,…
Using a solid electrolyte to tune the carrier density in thin-film materials is an emerging technique that has potential applications in both basic and applied research. Until now, only materials containing small ions, such as protons and…