Layered-rocksalt intergrown cathode for high-capacity zero-strain battery operation

The dependence on lithium-ion batteries leads to a pressing demand for advanced cathode materials. We demonstrate a new concept of layered-rocksalt intergrown structure that harnesses the combined figures of merit from each phase, including high capacity of layered and rocksalt phases, good kinetics of layered oxide and structural advantage of rocksalt. Based on this concept, lithium nickel ruthenium oxide of a main layered structure (R$$\bar{3}$$ 3 ¯ m) with intergrown rocksalt (Fm$$\bar{3}$$ 3 ¯ m) is developed, which delivers a high capacity with good rate performance. The interwoven rocksalt structure successfully prevents the anisotropic structural change that is typical for layered oxide, enabling a nearly zero-strain operation upon high-capacity cycling. Furthermore, a design principle is successfully extrapolated and experimentally verified in a series of compositions. Here, we show the success of such layered-rocksalt intergrown structure exemplifies a new battery electrode design concept and opens up a vast space of compositions to develop high-performance intergrown cathode materials.

First-principles study on properties of Sn-doped LiCoO2 for Li-ion batteries

The key for the application of LiCoO2 as lithium-ion battery electrode under high voltage is to suppress the irreversible phase transformation from the layered to the spinel/rocksalt structure during cycling....

Structural and elastic properties, Vickers hardness and Debye temperature of (B1) BP: DFT study

A theoretical study of the structural parameters and elastic constants of boron phosphide (BP) compound with cubic rocksalt structure has been carried out using ab-initio density functional theory (DFT) and density functional perturbation theory (DFPT) calculations based on the plane-wave and pseudopotential (PW-PP) approach. Elastic anisotropy factors, Cauchy pressure, inverted Pugh’s ratio, aggregate mechanical moduli (shear modulus, Young's modulus and Poisson's ratio), Vickers hardness HV, elastic wave velocity as well as the Debye temperature θD and the melting point have been also calculated. Our obtained results are in general in good agreement with other data of the literature. The deviation between our obtained value (4.225 Å) of the lattice constant and the theoretical value (4.282 Å) of the literature is around 1.33%, while that between our obtained value (169.7 GPa) of the bulk modulus and the theoretical one (171 GPa) is only around 0.77%. The calculated values of HV and θD were found at around 30.5 GPa and 1254 K (1314.4 K), respectively.