9 citations · 16 across the 6 of their papers we have counts for
4 papers · 1 filter
The geometry of high-dimensional phase diagrams: III. Engineering relative stability in four dimensions
Jiadong Chen, Matthew J. Powell-Palm, Wenhao Sun
Designing thermodynamic conditions to improve (or reduce) the stability of a target material is a key task in materials engineering. For example, during materials synthesis one aim…
The geometry of high-dimensional phase diagrams: II. The duality between closed and open chemical systems
Jiadong Chen, Matthew J. Powell-Palm, Wenhao Sun
Modern materials are often synthesized or operated in complex chemical environments, where there can be numerous elemental species, competing phases, and reaction pathways. When an…
Quasicrystal bulk and surface energies from density functional theory
Woohyeon Baek, Sambit Das, Shibo Tan +2
Are quasicrystals stable or metastable? Density functional theory (DFT) is often used to evaluate thermodynamic stability, but quasicrystals are long-range aperiodic and their ener…
Why does silicon have an indirect band gap?
Emily Oliphant, Veda Mantena, Madison Brod +2
It is difficult to intuit how electronic structure featuressuch as band gap magnitude, location of band extrema, effective masses, etc.arise from the underlying crystal chemi…