Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry.

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 only a small fraction of known inorganic compounds, impeding a comprehensive perspective on the effects of temperature and composition on materials stability and synthesizability. Here, we use the SISSO (sure independence screening and sparsifying operator) approach to identify a simple and accurate descriptor to predict G for stoichiometric inorganic compounds with ~50 meV atom (~1 kcal mol) resolution, and with minimal computational cost, for temperatures ranging from 300-1800 K.

Novel phase diagram behavior and materials design in heterostructural semiconductor alloys.

Structure and composition control the behavior of materials. Isostructural alloying is historically an extremely successful approach for tuning materials properties, but it is often limited by binodal and spinodal decomposition, which correspond to the thermodynamic solubility limit and the stability against composition fluctuations, respectively. We show that heterostructural alloys can exhibit a markedly increased range of metastable alloy compositions between the binodal and spinodal lines, thereby opening up a vast phase space for novel homogeneous single-phase alloys.

Intrinsic Material Properties Dictating Oxygen Vacancy Formation Energetics in Metal Oxides.

Oxygen vacancies (V(O)) in oxides are extensively used to manipulate vital material properties. Although methods to predict defect formation energies have advanced significantly, an understanding of the intrinsic material properties that govern defect energetics lags. We use first-principles calculations to study the connection between intrinsic (bulk) material properties and the energy to form a single, charge neutral oxygen vacancy (E(V)).