Related papers: Geometry-based Discovery of Calcium Battery Cathod…
Ultrahigh energy density batteries based on alpha-Li_xBN2 (1<x<3) positive electrode materials are predicted using density functional theory calculations. The utilization of the reversible LiBN2 + 2 Li+ + 2 e- -> Li3BN2 electrochemical cell…
Alkali-metal antimonides, especially cesium-potassium-antimonide (CsK2Sb), are strong candidates for next-generation photocathodes in linear accelerators due to their low work-function, fast response, high quantum yield, and ability to…
Growing demand for fast charging and optimised battery designs is fuelling significant interest in electrochemical models of Li-ion batteries. However, estimating parameter values for these models remains a major challenge. In this paper, a…
The development of material acceleration platforms in battery research requires integrating complementary techniques and correlating heterogeneous experimental datasets. Here, this challenge is tackled in a large-scale multimodal program…
Discovering new materials is a challenging task in materials science crucial to the progress of human society. Conventional approaches based on experiments and simulations are labor-intensive or costly with success heavily depending on…
Crystal plasticity finite element model (CPFEM) is a powerful numerical simulation in the integrated computational materials engineering (ICME) toolboxes that relates microstructures to homogenized materials properties and establishes the…
Thermodynamic descriptions of all binaries within the Cr-Fe-Mo-Nb-Ni system have been complied and, where necessary, remodeled. Notably, the Cr-Fe and Fe-Mo systems have been remodeled using comprehensive sublattice models for the…
Quantum harmonic oscillator (QHO) battery models have been studied with significant importance in the recent past because these batteries are experimentally realizable and have high ergotropy and capacity to store more than one quanta of…
We conduct a detailed exploration of charged Higgs boson masses $M_{H^{\pm}}$ within the range of $100-190~GeV$. This investigation is grounded in the benchmark points that comply with experimental constraints, allowing us to systematically…
The constant demand for new functional materials calls for efficient strategies to accelerate the materials design and discovery. In addressing this challenge, machine learning generative models can offer promising opportunities since they…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
Physico-chemical continuum battery models are typically parameterized by manual fits, relying on the individual expertise of researchers. In this article, we introduce a computer algorithm that directly utilizes the experience of battery…
We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…
Although chemical bonding is the fundamental mechanistic bridge connecting atomic structure to macroscopic material properties, current data-driven materials science largely treats it as an implicit "black box". Existing machine learning…
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…
Liquid metal batteries (LMBs) are a promising alternative for large-scale stationary energy storage for renewable applications. Using high-abundance electrode materials such as Sodium and Zinc is highly desirable due to their low cost and…
Lithium superionic conductors (LSICs) are crucial for next-generation solid-state batteries, offering exceptional ionic conductivity and enhanced safety for renewable energy and electric vehicles. However, their discovery is extremely…
In this study, we have employed a DFT+U calculation using quantum-espresso (QE) code to investigate the structural, electronic, optical, and magnetic properties of LiFePO$\rm_{4}$ cathode material for Li-ion batteries. Crystals of…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
Calorimeter shower simulations are often the bottleneck in simulation time for particle physics detectors. A lot of effort is currently spent on optimizing generative architectures for specific detector geometries, which generalize poorly.…