The role of decomposition reactions in assessing first-principles predictions of solid stability
The role of decomposition reactions in assessing first-principles predictions of solid stability
Abstract The performance of density functional theory approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elemental phases, Δ H f . However, a compound competes thermodynamically with both other compounds and their constituent elemental forms, and thus, the enthalpies of …