Related papers: Progress, challenges and perspectives of computati…
The measurement of superconductivity at above 200K in compressed samples of hydrogen sulfide and lanthanum hydride at 250K is reinvigorating the search for conventional high temperature superconductors. At the same time it exposes a…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
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…
We present a brief survey of methods that utilize computer simulations and quantum and statistical mechanics in the analysis of electrochemical systems. The methods, Molecular Dynamics and Monte Carlo simulations and quantum-mechanical…
Searching ferromagnetic semiconductor materials with electrically controllable spin polarization is a long-term challenge for spintronics. Bipolar magnetic semiconductors (BMS), with valence and conduction band edges fully spin-polarized in…
Lithium-Sulfur batteries (LSBs) are believed to have a high potential for aerospace applications due to their high gravimetric energy density. However, despite decades of research and advances, they still suffer from poor rate capability…
A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of…
The optical and electronic properties of crystalline Li2TeO3, which is a tellurite glass, is studied in the framework of density functional theory (DFT) implemented software SIESTA. The material has monoclinic symmetrized structure and the…
Solid polymer electrolytes hold significant promise as materials for next-generation batteries due to their superior safety performance, enhanced specific energy, and extended lifespans compared to liquid electrolytes. However, the…
Physics-based electrochemical battery models derived from porous electrode theory are a very powerful tool for understanding lithium-ion batteries, as well as for improving their design and management. Different model fidelity, and thus…
This article reviews the development of cathode materials for secondary lithium ion batteries since its inception with the introduction of lithium cobalt oxide in early 1980s. The time has passed and numerous cathode materials are designed…
In the 21st century, many technology fields have become reliant on advancements in process automation. We have seen dramatic growth in areas and industries that have successfully implemented a high level of automation. In drug discovery,…
High-entropy alloys and ceramics containing at least five principal elements have recently received high attention for various mechanical and functional applications. The application of severe plastic deformation (SPD), particularly the…
A new theoretical approach is presented for relating structural information to transport properties in ion conducting network glasses. It relies on the consideration of the different types of glass forming units and the charges associated…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
Management of heat during charging and discharging of Li-ion batteries is critical for their safety, reliability, and performance. Understanding the thermal conductivity of the materials comprising batteries is crucial for controlling the…
Battery interfaces help govern rate capability, safety/stability, cycle life, and self-discharge, but significant gaps remain in our understanding at atomic length scales that can be exploited to improve interfacial properties. In…
The inverse design of tailored organic molecules for specific optoelectronic devices of high complexity holds an enormous potential, but has not yet been realized1,2. The complexity and literally infinite diversity of conjugated molecular…
Sulfide solid state electrolytes are promising candidates to realize all solid state batteries due to their superior ionic conductivity and excellent ductility. However, their hypersensitivity to moisture requires processing environments…
The rapidity and low power consumption of superconducting electronics makes them an ideal substrate for physical reservoir computing, which commandeers the computational power inherent to the evolution of a dynamical system for the purposes…