4 papers · 1 filter
Coordination corrected ab initio formation enthalpies
Rico Friedrich, Demet Usanmaz, Corey Oses +5
The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density func…
AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids
Pinku Nath, Demet Usanmaz, David Hicks +5
Accelerating the calculations of finite-temperature thermodynamic properties is a major challenge for rational materials design. Reliable methods can be quite expensive, limiting t…
Spinodal superlattices of topological insulators
Demet Usanmaz, Pinku Nath, Cormac Toher +5
Spinodal decomposition is proposed for stabilizing self-assembled interfaces between topological insulators (TIs) by combining layers of iso-structural and iso-valent TlBi ($X…
The AFLOW Fleet for Materials Discovery
Cormac Toher, Corey Oses, David Hicks +48
The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the d…