|About this Abstract
||MS&T23: Materials Science & Technology
||Computational Discovery, Understanding, and Design of Multi-principal Element Materials
||Predicting Ideal Shear Strength of Dilute Multicomponent Ni-based Alloys by an Integrated First-principles, CALPAHD, and Correlation Analysis
||Shuang Lin, Shun-Li Shang, John Shimanek, Yi Wang, Allison M Beese, Zi-Kui Liu
|On-Site Speaker (Planned)
The present work predicts ideal shear strength of the dilute Ni34XZ alloys determined by first-principles calculations of pure alias shear deformations. The ideal shear strength (τis) of Ni34XZ decreases with adding alloying elements from Co, Fe~Mn, Ni, Cr, Al, Ti, Mo, Si, to Nb. The τis values show a linear correlation with up to alloying concentration of 5.5% atomic percent. Binary and ternary interaction parameters used to model τis are quantified using the CALculation of PHAse Diagrams (CALPHAD) approach, indicating that the DFT-calculated equilibrium atomic volume differences and crystal structure of alloying elements determine the degree of these interactions. The ternary interactions in CALPHAD modeling are negligibly small to model τis, which could be estimated using a linear combination of binary interactions with a mean absolute error of 0.03 GPa. Correlation analyses show that DFT-calculated equilibrium atomic volume and Debye temperature have a significant effect on the τis variance.