|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Method and Experimental Approaches for Model Development and Validation, Uncertainty Quantification, and Stochastic Predictions
||Development of a Semi-empirical Potential for Simulation of Ni Solutes Segregated in Ag Grain Boundaries
||Mikhail Mendelev, Valery Borovikov, Zhiliang Pan, Frederic Sansoz
|On-Site Speaker (Planned)
A Finnis-Sinclair (FS) potential designed to simulate the effect of Ni solutes on the dislocation nucleation from the grain boundaries in Ag will be presented. This potential includes a new Ag potential developed to correctly reproduce the stable and unstable stacking fault energies while a Ni potential was taken from literature. A method to normalize the FS density cross-function using the difference between the cohesive and unrelaxed vacancy formation energies will be presented. To properly incorporate the interatomic interaction at small Ag-Ni atomic separations, the potential development procedure also included fitting to the ab initio data on the liquid structure of the Ag80Ni20 alloy. The challenges associated with positive deviations from ideality in this alloy will be discussed. Finally, the potential was also fit to the values of the 9 <110> grain boundary (GB) energy and the segregation energies at different sites within this GB obtained from ab initio calculations.
||Planned: Supplemental Proceedings volume