Conventionally neglected mechanism of reversible redox reactions by oxygen ions in lithium-
nickel oxide materials (LNO; Li 2x Ni 2-2x O 2, 0< x< 1) is proposed as a primary cause of …

Doping lithium-ion battery electrode materials Li MO 2 (M= Co, Ni, Mn) with impurities has
been shown to be an effective way to optimize their electrochemical properties. Here, we …

Abstract Layered Li (Ni, Mn, Co,) O 2 (NMC) presents an intriguing ternary alloy design
space for optimization as a cathode material in Li-ion batteries. In the case of NMC …

Improving the efficiency and accuracy of energy calculations has been of significant and
continued interest in the area of materials informatics, a field that applies machine learning …

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 …

Density functional theory (DFT) has proved to be exceptionally successful in rationalizing
trends in activity and functionality for electrochemical functional materials. With continued …

In this article, we present GoCrystal, a new visual analytics tool for analysis and visualization
of atomic configurations and thermodynamic energy models. GoCrystal's primary objective is …

A series of computational tools were employed with the primary goal of understanding
layered transition metal oxide materials as lithium ion battery cathodes. As nearly all of the …