About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
|
2020 Technical Division Student Poster Contest
|
Presentation Title |
SPG-64: First-principles Calculations of Non-dilute Solute Diffusion Coefficients in the Ag-Au System |
Author(s) |
Kristin Mackowski, Chelsey Hargather |
On-Site Speaker (Planned) |
Kristin Mackowski |
Abstract Scope |
Diffusion is the main mode of mass transfer in solid materials, and is crucial to understanding specific mechanical properties and failure mechanisms of materials. Calculating the diffusion related properties using first-principles techniques for self-diffusion and in the presence of one solute atom are well established. 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. Calculations are performed within the generalized gradient approximation as implemented for solids using a 108-atom supercell. The calculations are first completed in a silver host system with single or paired gold solute atoms. Calculations are compared to experimental data when available. The nudged elastic band method is used to calculate the minimum energy pathways of the diffusing atoms. All calculations are performed as a function of temperature using the quasi-harmonic Debye model. |
Proceedings Inclusion? |
Undecided |