8 papers
Synthesis of epitaxial TaO thin films on AlO by suboxide molecular-beam epitaxy and thermal laser epitaxy
Yorick A. Birkhölzer, Anna S. Park, Noah Schnitzer +28
Tantalum dioxide (TaO2) is a metastable tantalum compound. Here, we report the epitaxial stabilization of TaO2 on Al2O3 (1-102) (r-plane sapphire) substrates using suboxide molecul…
Symmetry-broken superconducting configurations from density functional theory for bcc and hcp metals and Nb3Sn
Shun-Li Shang, Zi-Kui Liu
We recently proposed a unified theoretical framework for superconductivity that broadens the applicability of Bardeen-Cooper-Schrieffer (BCS) theory to both conventional and unconv…
ZENN: A Thermodynamics-Inspired Computational Framework for Heterogeneous Data-Driven Modeling
Shun Wang, Shun-Li Shang, Zi-Kui Liu +1
Traditional entropy-based methods - such as cross-entropy loss in classification problems - have long been essential tools for representing the information uncertainty and physical…
Thermodynamic modeling of binaries in Cr-Fe-Mo-Nb-Ni supported by first-principles calculations
Hui Sun, Shun-Li Shang, Shuang Lin +3
Thermodynamic descriptions of all binaries within the Cr-Fe-Mo-Nb-Ni system have been complied and, where necessary, remodeled. Notably, the Cr-Fe and Fe-Mo systems have been remod…
Revealing Symmetry-Broken Superconducting Configurations by Density Functional Theory
Zi-Kui Liu, Shun-Li Shang
A coherent theory for the superconductivity of both conventional and unconventional superconductors is currently lacking. Here we show that superconductivity arises from the format…
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…