About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Defects and Interfaces: Modeling and Experiments
|
Presentation Title |
First Principles Study on the Segregation of Metallic Solutes and Non-metallic Impurities in Cu Grain Boundary |
Author(s) |
Vasileios Fotopoulos, Jack Strand, Manuel Petersmann, Alexander L. Shluger |
On-Site Speaker (Planned) |
Vasileios Fotopoulos |
Abstract Scope |
Since there are limited theoretical studies on Cu-Ti alloys, we still do not have a complete understanding of why, experimentally, the strength of Cu increases after Ti atoms are added, even at concentrations as low as 1.5at%. We used density functional theory and modified embedded atom method (MEAM) molecular dynamics (MD) to determine the molecular-scale mechanisms that increase the strength of Cu-Ti alloys with small Ti fractions over pure Cu. Ti increased the grain boundary (GB) work of separation in bicrystalline Cu. Nanocrystalline Voronoi multigrain simulation cells were used to conduct tensile strain MD simulations in polycrystalline Cu-Ti. Ti hindered the emission of partial dislocations from GBs and reduced local distortion. These results became more predominant at higher Ti concentrations and intensified when all Ti was initially introduced at the GBs. Due to these effects, the inclusion of Ti increased the yield strength of Cu polycrystals. |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, Copper / Nickel / Cobalt |