An atomistic perspective into the fracture behaviour of Fe-bicrystal

ABSTRACT

The interaction between the crack and the grain boundary has been investigated by molecular dynamics simulation. The focus of this research is to study fracture resistance of grain boundary in a three-dimensional pre-cracked Fe-bicrystal. The fracture resistance of Σ5 < 100> {013} symmetric tilt grain boundary (STGB) has been compared with Σ5 < 100> {012} STGB in terms of crack length-time curve, temperature per time diagram, and the stress–strain curve to understand the detailed mechanism of fracture in Fe-bicrystal. Crack delay time at the grain boundary is proposed as a parameter for comparing the fracture resistance of grain boundaries. The results show that the crack delay time at the grain boundary is inversely related to the grain boundary energy. Hence, crack delay time for Σ5{013} STGB with 986 ${\displaystyle \frac{mj}{m^2}}$ energy is more than Σ5{012} STGB with 1098 ${\displaystyle \frac{mj}{m^2}}$ energy. The findings show that Σ5{013} STGB resists more than Σ5{012} STGB against crack propagation. The required stress, which is needed to overcome the grain boundary resistance and cause the crack penetration to the adjacent grain, has been calculated by using stress–strain curve. Modified BCC defect analysis algorithm and centrosymmetry parameter are also employed to analyze propagated defects and their interaction with the grain boundary.

KEYWORDS:

• Molecular dynamics simulation
• fracture resistance
• crack delay time at the grain boundary
• grain boundary energy
• BDA algorithm

Acknowledgements

The authors gratefully acknowledge the Sheikh Bahaei National High Performance Computing Center (SBNHPCC) for providing computing facilities and time. SBNHPCC is supported by Isfahan University of Technology (IUT). The authors also thank the financial support of the Iran National Science Foundation (INSF) under project no. 940004.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

The authors also thank the financial support of the Iran National Science Foundation under project no. 940004.