The Specter of Skepticism in the Age of Enlightenment by Anton M. Matytsin

Thermodynamic properties of LiNiO2, LiCoO2, and LiMnO2 using density-functional theory

“…39 The main objective of this study is to compute the thermodynamic properties of the three end-members as a function of Table 1 Formation energies from elements obtained in previous works. The relative error is calculated based on standard enthalpy of formation experimental data 10,15,17,32,33 Ref. temperature using DFT, which is part of an effort aiming at building a CALPHAD model of the NMC system.…”

“…39 The main objective of this study is to compute the thermodynamic properties of the three end-members as a function of energies from elements obtained in previous works. The relative error is calculated based on standard enthalpy of formation experimental data 10,15,17,32,33 Ref. In order to estimate and minimize the uncertainties in our results, we studied in detail several aspects of the methodology: (1) the various possibilities for writing the DFT-computed chemical reaction that gives access to the formation energy;…”