About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Atomic Studies of Basal Twist Grain Boundary in Pure Titanium |
| Author(s) |
Ruidong Mei, Satish Rao, Jaafar El-Awady |
| On-Site Speaker (Planned) |
Ruidong Mei |
| Abstract Scope |
The deformation of basal twist grain boundary (BTGB) has been observed to be an important mechanism of crack nucleation in titanium (Ti). In this work, atomistic simulations were performed for seven misorientation angles from 9° to 30° to investigate BTGB shearing in pure Ti. Three different potentials (MEAM, tabGAP, and RANN) were used for cross-comparison. Molecular statics simulations, including grain boundary energy and generalized stacking fault energy (GSFE) calculations, were performed. GSFE values were significantly lower than those for basal planes in bulk Ti. The 0 K critical resolved shear stress (CRSS) for BTGB shearing was also measured and showed consistency with the first derivative of the corresponding GSFE surface. Finally, molecular dynamics simulations at 5 K and 300 K investigated the critical stress as a function of temperature. A transition in the BTGB dislocation network was observed with increasing misorientation angle. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Titanium, Modeling and Simulation, |