A systematic first-principles evaluation of the insertion behavior of multi-valent cations in orthorhombic V2O5 is performed. Layer spacing, voltage, phase stability, and ion mobility are computed for Li(+), Mg(2+), Zn(2+), Ca(2+), and Al(3+) intercalation in the α and δ polymorphs.

A spectral smoothed boundary phase-field model is implemented to study lithium (Li) intercalation in a LixFePO4 nano-particle immersed in a Li(+) rich electrolyte. It takes into account different physical processes on the particle surface, such as heterogeneous nucleation, Li flux and stress-free boundary conditions. We show the nucleation and growth of plate-like Li-rich crystallites along the...

Rechargeable batteries made from low-cost and abundant materials operating in safe aqueous electrolytes are attractive for large-scale energy storage. Sodium-ion battery is considered as a potential alternative of current lithium-ion battery. As sodium-intercalation compounds suitable for aqueous batteries are limited, we adopt a novel concept of Li(+)/Na(+) mixed-ion electrolytes to create two...

Severe, particle-level strains induced during both production and cycling have been putatively linked to lifetime limiting damage in lithium-ion cells. Because of the presently unknown contributions of manufacturing and intercalation induced stresses in Li cells, this correlation is critical in determining optimal materials and manufacturing methods for these cells. Both global and localized lo...

Fast Li transport in battery electrodes is essential to meeting the demanding requirements for a high-rate capability anode. We studied the intercalation of a Li atom into the surface and subsurface layers of Si(100) and Si(111) using density functional calculations with a slab representation of the surfaces. We suggest that the Li atom migrates on the Si surfaces and is subsequently inserted i...