Abstract
First principles density-functional-theory calculations are performed of the mixing free energy of the layered oxide LiNi1−y
Co
y
O2, a model Li-ion-battery cathode material, at 1000 K. Analysis of internal energy, LN exchange, configurational entropy and vibrational entropy are combined to obtain the net mixing free energy. The vibrational entropy requires a more indirect treatment than the other terms; analysis based on heat capacity is presented to show that the vibrational entropy is of comparable magnitude to the configurational entropy, and it tends to promote solid-solution behavior in LiNi1−y
Co
y
O2.
Publisher
The Electrochemical Society
Subject
Materials Chemistry,Electrochemistry,Surfaces, Coatings and Films,Condensed Matter Physics,Renewable Energy, Sustainability and the Environment,Electronic, Optical and Magnetic Materials