15 citations · 23 across the 7 of their papers we have counts for
4 papers · 1 filter
pyzentropy: A Python package implementing recursive entropy for first-principles thermodynamics
Nigel Lee En Hew, Luke Allen Myers, Shun-Li Shang +1
While the recursive property of entropy is well known in information theory, it is rarely utilized in thermodynamics, despite entropy originating in this field. Moreover, computati…
Achieving accurate entropy and melting point by ab initio molecular dynamics and zentropy theory: Application to fluoride and chloride molten salts
Shun-Li Shang, Nigel L. E. Hew, Rushi Gong +6
We have recently developed a breakthrough methodology for rapidly computing entropy in both solids and liquids by integrating a multiscale entropy approach (known as zentropy theor…
Density Functional Theory ToolKit (DFTTK) to Automate First-Principles Thermodynamics via the Quasiharmonic Approximation
Nigel Lee En Hew, Luke Allen Myers, Axel van de Walle +2
The Helmholtz energy is a key thermodynamic quantity representing available energy to do work at a constant temperature and volume. Despite a well-established methodology from firs…
Predicting phase transitions in PbTiO using zentropy through quasiharmonic phonon calculations
Nigel Lee En Hew, Shun-Li Shang, Zi-Kui Liu
According to x-ray diffraction (XRD) measurements, PbTiO undergoes a phase transition from a tetragonal ferroelectric (FE) phase to a cubic paraelectric phase at 763 K. However…