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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…
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…
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…
Temperature-dependent thermodynamic properties of CrNbO4 and CrTaO4 by first-principles calculations
Shuang Lin, Shun-Li Shang, Allison M. Beese +1
In the present work, the density functional theory (DFT) in the generalized-gradient approximation developed by Perdew, Burke, and Ernzerhof (PBE) +U method, i.e., PBE+U, was emplo…
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…
Deconvoluting Thermomechanical Effects in X-ray Diffraction Data using Machine Learning
Rachel E. Lim, Shun-Li Shang, Chihpin Chuang +3
X-ray diffraction is ideal for probing sub-surface state during complex or rapid thermomechanical loading of crystalline materials. However, challenges arise as the size of diffrac…