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5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Cluster Expansion Analysis of Atomic Order in Li-Ion Battery Cathode Material LiCo y Ni 1-y O 2

A modified cluster-expansion treatment was developed recently to analyze atomic order in LiCo y Ni 1-y O 2 , a model cathode material for Li-ion batteries. In this treatment, referred to as a “spin-atom” cluster expansion, the occupant of a lattice site is identified by its spin state as well as its atomic species. Further, Effective Cluster Interaction (ECI) coefficients are derived from a large training data set (i.e., the set of atomic arrangements for which DFT calculations are performed) which is filtered by an anomaly detection algorithm to eliminate poorly converged DFT calculations. The cluster expansion incorporates Li-Ni (LN) exchange as well as intralayer Co-Ni (CN) exchange. Monte Carlo simulations based on the cluster expansion were applied to the Ni-rich part of the phase diagram. The simulations predict a miscibility gap between y = 0.05 and y = 0.65.

25 ENERGY STORAGE↗
DOE OSTI2024

Detection of a Cobalt-Containing Interphase at the Li 6 PS 5 Cl-NMC111 Interface by In Situ μ XANES and EIS

Sulfide electrolyte all-solid-state lithium batteries (ASLBs) with uncoated Li-Ni x Mn y Co 1–x–y O 2 (NMC) cathodes suffer from a large capacity loss during initial cycling and an increase in cell impedance. Decomposition reactions are known to occur at the Li 6 PS 5 Cl-NMC111 interface due to incompatibility between the two materials. If a stabilizing coating is applied to the NMC, it delivers full capacity during initial charge. However, the loss in capacity during discharge still occurs. The interface was studied by μ XANES and through EIS analysis. A chemically-formed interphase was detected by μ XANES, evident from reduction of Co at an uncoated NMC particle surface. This interphase was produced by decomposition at rest. To study the effect of the interphase on electrochemically active surface area, piecewise in situ EIS was performed and the data was modeled using a transmission line model (TLM). The charge transfer resistance R CT was used to estimate the volume specific active surface area (a act ). The median value for a act was 296 cm –1 , a factor of 7.5 lower than the theoretical value of 2216 cm –1 . This provided evidence of a lower electrochemically active surface area in the ASLB.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNi3 by Materials Project

LiNi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Ni atoms to form a mixture of edge, corner, and face-sharing LiNi12 cuboctahedra. There are eight shorter (2.48 Å) and four longer (2.49 Å) Li–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Li atoms to form a mixture of distorted edge and corner-sharing NiLi4 cuboctahedra. In the second Ni site, Ni is bonded in a distorted square co-planar geometry to four equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ni by Materials Project

Li3Ni is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Ni atoms to form a mixture of distorted edge and corner-sharing LiNi4 cuboctahedra. All Li–Ni bond lengths are 2.69 Å. In the second Li site, Li is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Li–Ni bond lengths are 2.69 Å. Ni is bonded to twelve Li atoms to form a mixture of edge, face, and corner-sharing NiLi12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ni by Materials Project

Li3Ni is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a distorted see-saw-like geometry to four equivalent Ni atoms. There are two shorter (2.69 Å) and two longer (2.72 Å) Li–Ni bond lengths. Ni is bonded to twelve equivalent Li atoms to form a mixture of face and corner-sharing NiLi12 cuboctahedra.

36 MATERIALS SCIENCE↗