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Stepwise-equilibrium and Adaptive Molecular Dynamics Simulation for Fracture Toughness of Single Crystals

Singapore-MIT Alliance, 4 Engineering Drive 3, Singapore 117576

G. R. Liu

Department of Mechanical Engineering, National University of Singapore, 10 Kent Ridge Crescent, Singapore 119260

K. Behdinan

Z. Fawaz

Department of Aerospace Engineering, Ryerson University, 350 Victoria St., Toronto ON, M5B 2K3, Canada

A stepwise-equilibrium and adaptive molecular dynamics (MD) simulation scheme for investigating the fracture toughness of single crystals is proposed in this study. The critical fracture toughness is found by conducting MD simulations along with the gradually increasing external load. At each load step, an equilibrium state is obtained by relaxing the system from the initial state generated. This is done by adjusting the atomic position using an additional displacement of linear elastic solution corresponding to the current load increment. The load increment is adjusted at each step in an adaptive way in order to achieve high computational efficiency and accuracy. A nickel crystal having 14256 atoms is investigated using this technique. The critical stress intensity factor in the (1[UNKNOWN]0) plane is found to be 0.7436 MPa m, while the fracture stress is 4.7776 GPa. The effects of vacancies on the critical stress intensity factors are also investigated.

Key Words: atomic scale • molecular dynamics • fracture • toughness • stress intensity factor

Journal of Intelligent Material Systems and Structures, Vol. 15, No. 12, 933-939 (2004)
DOI: 10.1177/1045389X0446307


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