Open AccessAtomistic understanding of the LiNiO2–NiO2 phase diagram from experimentally guided lattice models
Author(s) -
Markus Mock,
Matteo Bianchini,
François Fauth,
Karsten Albe,
Sabrina Sicolo
Publication year - 2021
Publication title -
journal of materials chemistry. a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.637
H-Index - 212
eISSN - 2050-7488
pISSN - 2050-7496
DOI - 10.1039/d1ta00563d
Subject(s) - phase diagram , lattice (music) , non blocking i/o , materials science , stoichiometry , cathode , condensed matter physics , lattice constant , thermodynamics , phase (matter) , physics , chemistry , optics , diffraction , biochemistry , quantum mechanics , acoustics , catalysis
A modified lattice model allows for the first time to simulate realistic voltage curves accounting for off-stoichiometry and substitution strategies in cathode materials.