2 papers
cond-mat.mtrl-sci2018
The role of decomposition reactions in assessing first-principles predictions of solid stability
Christopher J. Bartel, Alan W. Weimer, Stephan Lany +2
The performance of density functional theory (DFT) approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determine…
cond-mat.mtrl-sci2018
Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry
Christopher J. Bartel, Samantha L. Millican, Ann M. Deml +7
The Gibbs energy, G, determines the equilibrium conditions of chemical reactions and materials stability. Despite this fundamental and ubiquitous role, G has been tabulated for onl…