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Investigation on crack propagation in single crystal Ag with temperature dependence

Published online by Cambridge University Press:  16 November 2015

Xue Feng Liu
Architecture and Civil Engineering Research Centre, Shenzhen Research Institute, City University of Hong Kong, Shenzhen 518057, China
Jin Bao Wang
School of Shipping, Port & Civil Engineering, Zhejiang Ocean University, Zhoushan 316022, China
Li Gang Sun
Department of Architecture and Civil Engineering, City University of Hong Kong, Hong Kong, China
Ying Yan Zhang
School of Computing, Engineering and Mathematics, Western Sydney University, Penrith, NSW 2751, Australia
Mei Ling Tian
School of Shipping, Port & Civil Engineering, Zhejiang Ocean University, Zhoushan 316022, China
Xiao Qiao He*
Department of Architecture and Civil Engineering, City University of Hong Kong, Hong Kong, China
a)Address all correspondence to this author. e-mail:
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Crack propagation behaviors in a precracked single crystal Ag under mode I loading at different temperatures are studied by molecular dynamics simulation. The simulation results show that the crack propagation behaviors are sensitive to external temperature. At 0 K, the crack propagates in a brittle manner. Crack tip blunting and void generation are first observed followed by void growth and linkage with the main crack, which lead to the propagation of the main crack and brittle failure immediately without any microstructure evolution. As the temperature gets higher, more void nucleations and dislocation emissions occur in the crack propagation process. The deformation of the single crystal Ag can be considered as plastic deformation due to dislocation emissions. The crack propagation dynamics characterizing the microstructure evolution of atoms around the crack tip is also shown. Finally, it is shown that the stress of the single crystal Ag changes with the crack length synchronously.

Copyright © Materials Research Society 2015 

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Cui, C.B. and Beom, H.G.: Molecular dynamics simulations of edge cracks in copper and aluminum single crystals. Mater. Sci. Eng., A 609, 102 (2014).CrossRefGoogle Scholar
Xu, S.W. and Deng, X.M.: Nanoscale void nucleation and growth and crack tip stress evolution ahead of a growing crack in a single crystal. Nanotechnology 19, 115705 (2008).CrossRefGoogle Scholar
Becquart, C.S., Kim, D., Rifkin, J.A., and Clapp, P.C.: Fracture properties of metals and alloys from molecular dynamics simulations. Mater. Sci. Eng., A 170, 87 (1993).CrossRefGoogle Scholar
Abraham, F.F. and Gao, H.: Anomalous ductile-brittle fracture behaviour in fcc crystals. Philos. Mag. Lett. 78, 307 (1998).CrossRefGoogle Scholar
Kimizuka, H., Kaburaki, H., Shimizu, F., and Li, J.: Crack-tip dislocation nanostructures in dynamical fracture of fcc metals: A molecular dynamics study. J. Comput.-Aided Mater. Des. 10, 143 (2003).CrossRefGoogle Scholar
Wu, W.P. and Yao, Z.Z.: Molecular dynamics simulation of stress distribution and microstructure evolution ahead of a growing crack in single crystal nickel. Theor. Appl. Fract. Mech. 62, 67 (2012).CrossRefGoogle Scholar
Krull, H. and Yuan, H.: Suggestions to the cohesive traction–separation law from atomistic simulations. Eng. Fract. Mech. 78, 525 (2011).CrossRefGoogle Scholar
Needleman, A.: An analysis of decohesion along an imperfect interface. Int. J. Fract. 42, 21 (1990).CrossRefGoogle Scholar
Yamakov, V., Saether, E., Phillips, D.R., and Glaessgen, E.H.: Molecular-dynamics simulation-based cohesive zone representation of intergranular fracture processes in aluminum. J. Mech. Phys. Solids 54, 1899 (2006).CrossRefGoogle Scholar
Cheng, Y., Jin, Z.H., Zhang, Y.W., and Gao, H.: On intrinsic brittleness and ductility of intergranular fracture along symmetrical tilt grain boundaries in copper. Acta Mater. 58, 2293 (2010).CrossRefGoogle Scholar
White, P.: Molecular dynamic modelling of fatigue crack growth in aluminum using LEFM boundary conditions. Int. J. Fatigue 44, 141 (2012).CrossRefGoogle Scholar
Cheng, Y., Shi, M.X., and Zhang, Y.W.: Atomistic simulation study on key factors dominating dislocation nucleation from a crack tip in two FCC materials: Cu and Al. Int. J. Solids Struct. 49, 3345 (2012).CrossRefGoogle Scholar
Zhou, Y., Yang, Z., and Lu, Z.: Dynamic crack propagation in copper bicrystals grain boundary by atomistic simulation. Mater. Sci. Eng., A 599, 116 (2014).CrossRefGoogle Scholar
Sun, L.G., He, X.Q., Wang, J.B., and Lu, J.: Deformation and failure mechanisms of nanotwinned copper films with a pre-existing crack. Mater. Sci. Eng., A 606, 334 (2014).CrossRefGoogle Scholar
Potirniche, G.P., Horstemeyer, M.F., Gullett, P.M., and Jelinek, B.: Atomistic modelling of fatigue crack growth and dislocation structuring in FCC crystals. Proc. R. Soc. A 462, 3707 (2006).CrossRefGoogle Scholar
Wu, W.P. and Yao, Z.Z.: Influence of a strain rate and temperature on the crack tip stress and microstructure evolution of monocrystalline nickel: A molecular dynamics simulation. Strength Mater. 46, 164 (2014).CrossRefGoogle Scholar
Zhang, J. and Ghosh, S.: Molecular dynamics based study and characterization of deformation mechanisms near a crack in a crystalline material. J. Mech. Phys. Solids 61, 1670 (2013).CrossRefGoogle Scholar
Chowdhury, P.B., Sehitoglu, H., Rateick, R.G., and Maier, H.J.: Modeling fatigue crack growth resistance of nanocrystalline alloys. Acta Mater. 61, 2531 (2013).CrossRefGoogle Scholar
Soleymani, M., Parsa, M.H., and Mirzadeh, H.: Molecular dynamics simulation of stress field around edge dislocations in aluminum. Comput. Mater. Sci. 84, 83 (2014).CrossRefGoogle Scholar
Daw, M.S., Foiles, S.M., and Baskes, M.I.: The embedded-atom method: A review of theory and applications. Mater. Sci. Rep. 9, 251 (1993).CrossRefGoogle Scholar
Williams, P.L., Mishin, Y., and Hamilton, J.C.: An embedded-atom potential for the Cu–Ag system. Model. Simul. Mater. Sci. Eng. 14, 817 (2006).CrossRefGoogle Scholar
Nosé, S.: A unified formulation of the constant temperature molecular dynamics methods. J. Chem. Phys. 81, 511 (1984).CrossRefGoogle Scholar
Plimpton, S.: Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 117, 1 (1995).CrossRefGoogle Scholar
Stukowski, A.: Visualization and analysis of atomistic simulation data with OVITO–the open visualization tool. Model. Simul. Mater. Sci. Eng. 18, 015012 (2010).CrossRefGoogle Scholar
Faken, D. and Jónsson, H.: Systematic analysis of local atomic structure combined with 3D computer graphics. Comput. Mater. Sci. 2, 279 (1994).CrossRefGoogle Scholar
Tsuzuki, H., Branicio, P.S., and Rino, J.P.: Structural characterization of deformed crystals by analysis of common atomic neighborhood. Comput. Phys. Commun. 177, 518 (2007).CrossRefGoogle Scholar