Related papers: Bridging the Gap Between Simulated and Experimenta…
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…
Emerging superionic conductors Li3InCl6 (LIC) and Li6PS5Cl (LPSC) are very promising for solid-state electrolytes (SSEs) in all-solid-state lithium batteries (ASSLBs). However, unstable lithium-anode interfaces in LIC and LPSC have been…
Superconductivity in organic conductors is often tuned by the application of chemical or external pressure. With this type of tuning, orbital overlaps and electronic bandwidths are manipulated, whilst the properties of the molecular…
Since the internal temperature is less accessible than surface temperature, there is an urgent need to develop accurate and real-time estimation algorithms for better thermal management and safety. This work presents a novel framework for…
While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be…
Liquid Metal Batteries (LMBs) are a promising concept for cheap electrical energy storage at grid level. These are built as a stable density stratification of three liquid layers, with two liquid metals separated by a molten salt. In order…
Hydrogen and lithium, along with their compounds, are crucial materials for nuclear fusion research. High-pressure studies have revealed intricate structural transitions in all these materials. However, research on lithium hydrides beyond…
In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…
Recently, two-dimensional Nb$_2$C has garnered increasing attention due to its functional-group-dependent superconductivity, both experimentally and theoretically. In contrast to the halogen and chalcogen additives that have been the main…
Silicon carbide (SiC) is an essential material for next generation semiconductors and components for nuclear plants. It's applications are strongly dependent on its thermal conductivity, which is highly sensitive to microstructures.…
Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…
Control of non-condensing non-ideal-gas power cycles is challenging because their output power dynamics depend on complex system interactions, non-ideal-gas effects complicate turbomachinery behavior, and state constraints must be…
Early degradation prediction of lithium-ion batteries is crucial for ensuring safety and preventing unexpected failure in manufacturing and diagnostic processes. Long-term capacity trajectory predictions can fail due to cumulative errors…
Ionic conductors have great potential for interesting tunable physical properties via ionic liquid gating and novel energy storage applications such as all-solid-state lithium batteries. In particular, low migration barriers and high…
Ionic liquids (ILs) are an exciting class of electrolytes finding applications in many areas from energy storage to solvents, where they have been touted as ``designer solvents'' as they can be mixed to precisely tailor the physiochemical…
Recently some critical problems and challenges have been exposed, hindering the development and practical application of SSLBs, such as the low room temperature ionic conductivity of solid electrolyte, the risk of short circuit caused by…
We present the magnetic Moment Tensor Potentials (mMTPs), a class of machine-learning interatomic potentials, accurately reproducing both vibrational and magnetic degrees of freedom as provided, e.g., from first-principles calculations. The…
Transition metal (TM) oxides play an increasingly important role in technology today including applications such as catalysis, solar energy harvesting, and energy storage. In many of these applications, the details of their electronic…
Thermoelectric materials create an electric potential when subject to a temperature gradient and vice versa hence they can be used to harvest waste heat into electricity and in thermal management applications. However, finding highly…
Adding thermal conductivity enhancements to increase thermal power in solid-liquid phase-change thermal energy storage modules compromises volumetric energy density and often times reduces the mass and volume of active phase change material…