|About this Abstract
||2023 TMS Annual Meeting & Exhibition
||Advances in Titanium Technology
||Atomistic Molecular Dynamics Simulations of Crack Tip Behavior in alpha-Ti
||Satish Rao, Michelle Harr, Vikas Sinha, Adam Pilchak, Tom Broderick
|On-Site Speaker (Planned)
Atomistic molecular dynamics crack simulations were performed to investigate the orientation-dependent mechanisms of crack growth in α-Ti. A more accurate potential for alpha-Ti, the MEAM-spline Ehemann potential was used in these simulations. 3D Molecular dynamics simulations of crack tip extension were performed for several crack orientations (crack plane and crack front) corresponding to either <a> type dislocation nucleation at the crack tip or <c+a> dislocation nucleation, in HCP α-Ti, at temperatures 5- 300K. Constant sigma simulations were performed. Free surface boundary conditions were applied along all three directions in 3D simulations. The mode of fracture, ductile (dislocation nucleation at the crack tip) or brittle (crack tip extension without or with very limited plastic deformation), for various crack orientations were determined. These simulation results are then correlated with surface energy at the cracks and unstable stacking fault energy on the basal, prism and pyramidal planes.
||Computational Materials Science & Engineering, Titanium, Modeling and Simulation