Publications (7)
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…
High-Throughput Prediction of Finite-Temperature Properties using the Quasi-Harmonic Approximation
Pinku Nath, Jose J. Plata, Demet Usunmaz +5
In order to calculate thermal properties in automatic fashion, the Quasi-Harmonic Approximation (QHA) has been combined with the Automatic Phonon Library (APL) and implemented with…
High-throughput screening of the thermoelastic properties of ultra-high temperature ceramics
Pinku Nath, Jose J. Plata, Julia Santana +3
Ultra-high temperature ceramics, UHTCs, are a group of materials with high technological interest because their use in extreme environments. However, their characterization at high…
Predicting the lattice thermal conductivity of solids by solving the Boltzmann transport equation: AFLOW - AAPL an automated, accurate and effcient framework
Jose J. Plata, Demet Usanmaz, Pinku Nath +7
One of the most accurate approaches for calculating lattice thermal conductivity, , is solving the Boltzmann transport equation starting from third-order anharmonic force con…
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…
First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides
Demet Usanmaz, Pinku Nath, Jose J. Plata +5
High-throughput ab-initio calculations, cluster expansion techniques and thermodynamic modeling have been synergistically combined to characterize the binodal and the spinodal deco…
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…