|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||N-3: First-principles Calculations of Non-dilute Solute Diffusion Coefficients in the Ag-Au System
||Harrison Lee, Chelsey Zacherl Hargather, John O'Connell, Shun-Li Shang, Zi-Kui Liu
|On-Site Speaker (Planned)
Diffusion in concentrated alloy systems is defined by a solute concentration greater than 5 atomic %. The present work uses first-principles calculations based on density functional theory and the 14-frequency model to calculate all of the possible jump frequencies of lone and paired solute atoms in a host matrix, as well as the solute and solvent enhancement factors, (effect of the paired impurity atom on the dilute and self-diffusion coefficients, respectively). Calculations are performed within the generalized gradient approximation as implemented by Perdew, Burke, and Ernzerhof. The nudged elastic band method is used to calculate the minimum energy pathways of the solute atoms. Thermodynamic properties at finite temperatures are calculated using the quasi-harmonic Debye model. The calculations are first completed in a silver host system with gold solutes and compared to experimental data, then extended to a ferromagnetic nickel host system with aluminum solutes.
||Planned: Supplemental Proceedings volume