4 citations · 4 across the 6 of their papers we have counts for
3 papers · 1 filter
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…
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…
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…