6 papers
Interpretable Material Spatial Intelligence for Discovery of Governing Microstructural Features
Mathieu Calvat, Gregory Sparks, Dhruv Anjaria +9
Many material systems exhibit complex spatial and temporal interactions across multiple length scales and modalities that govern macroscopic behavior. Although Machine Learning (ML…
Thermodynamic Modeling of Pure Elements from 0 K with Uncertainty Quantification using PyCalphad and ESPEI
Alexander Richter, Abdulmonem Obaied, Irina Roslyakova +3
Thermodynamic modeling of pure elements is the foundation of the CALPHAD modeling of engineering materials. Recently, multiple physics-based models have been proposed to describe G…
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…
Effect of Anisotropic Peierls Barrier on the Evolution of Discrete Dislocation Networks in Ni
John D. Shimanek, Darshan Bamney, Laurent Capolungo +2
Over low and intermediate strain rates, plasticity in face centered cubic (FCC) metals is governed by the glide of dislocations, which manifest as complex networks that evolve with…
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…