6 papers
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…
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…
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…
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…
Stripe Antiferromagnetic Ground-State Configuration of FeSe Revealed by Density Functional Theory
Luke Myers, Nigel Hew, Shun-Li Shang +1
The magnetic ground-state configuration of iron selenide FeSe has been a topic of debate, with experimental evidence suggesting the stripe spin fluctuations as predominant at low t…
Molecular interaction volume model of mixing enthalpy for molten salt system: An integrated calorimetry-model case study of LaCl-(LiCl-KCl)
Vitaliy G. Goncharov, William Smith, Jiahong Li +11
Calorimetric determination of enthalpies of mixing (H) of multicomponent molten salts often employs empirical models that lack parameters with clear physical interpr…