3 papers
cond-mat.mtrl-sci2025
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…
cond-mat.mtrl-sci2025
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…
cond-mat.mtrl-sci2024
Investigation of ideal shear strength of dilute binary and ternary Ni-based alloys using first-principles calculations, CALPHAD modeling and correlation analysis
Shuang Lin, Shun-Li Shang, John D. Shimanek +3
In the present work, the ideal shear strength (Ï_is) of dilute Ni34XZ ternary alloys (X or Z = Al, Co, Cr, Fe, Mn, Mo, Nb, Si, Ti) are predicted by first-principles calculations b…