Ab initio Structure Prediction Methods for Battery Materials: A review of recent computational efforts to predict the atomic level structure and bonding in materials for …
Portable electronic devices, electric vehicles and stationary energy storage applications,
which encourage carbon-neutral energy alternatives, are driving demand for batteries that …
which encourage carbon-neutral energy alternatives, are driving demand for batteries that …
Li5Sn, the Most Lithium-Rich Binary Stannide: A Combined Experimental and Computational Study
From reaction of excess lithium with tin, we isolate well-crystallized Li5Sn and solve the
crystal structure from single-crystal X-ray diffraction data. The orthorhombic structure (space …
crystal structure from single-crystal X-ray diffraction data. The orthorhombic structure (space …
Crystal structure prediction for rechargeable battery anodes
ML Evans - 2024 - repository.cam.ac.uk
This thesis presents results of high-throughput crystal structure prediction calculations to
predict the compositional phase diagrams of material systems that have relevance as …
predict the compositional phase diagrams of material systems that have relevance as …