Molecular Dynamics Analysis for Deformation and Fracture Behavior of Copper Thin Films


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Molecular dynamics simulation is conducted to investigate the effect of notch depth on the deformation and fracture behavior of a single crystal copper which is expected to a conductive material of micro-devices. In the stress – strain relationship, a normal stress increases with increasing applied strain. Then, the normal stress decreases rapidly. When the stress decreases, the dislocation emits from a notch root and the stacking fault is formed on the {111} plane, which is slip plane of the fcc crystalline structure. The maximum stress decreases with notch depth. The non-damaging defect size is quite small. The shear stress in the slip direction at dislocation emission is constant irrespective of the notch depth. The criterion of the dislocation emission is given by the critical value of the resolved shear stress in the sliding direction.



Key Engineering Materials (Volumes 340-341)

Edited by:

N. Ohno and T. Uehara




T. Fujii and Y. Akiniwa, "Molecular Dynamics Analysis for Deformation and Fracture Behavior of Copper Thin Films", Key Engineering Materials, Vols. 340-341, pp. 979-984, 2007

Online since:

June 2007




[1] A. Nakatani�Simulation of plastic deformation by using molecular dynamics�Journal of the Society of Materials Science�Vol. 48, No. 11, pp.1328-1334, (1999). (In Japanese).

[2] B. deCelis, A. S. Argon, and S. Yip, Molecular dynamics simulation of crack tip processes in alpha-iron and copper, Journal of Applied Physics, Vol. 54, pp.4864-4878, (1983).

DOI: 10.1063/1.332796

[3] K. S. Cheung and S. Yip, A molecular-dynamics simulation of crack-tip extension: the brittle-to-ductile transition, Modelling and Simulation in Materials Science and Engineering, Vol. 2, pp.865-892, (1994).

DOI: 10.1088/0965-0393/2/4/005

[4] H. Kitagawa, A. Nakatani, Molecular Dynamic Simulation of Microscopic Crack Tip Field under Anti-plane Shear Loading, Transaction of the Japan Society of Mechanical Engineers� Part A, Vol. 59, pp.256-262�(1993). (In Japanese).

[5] H. Kitagawa, A. Nakatani, and Y. Shibutani, A Numerical Simulation of Atomic Structure in Crack-Tip Field under Mode II Loading, Transaction of the Japan Society of Mechanical Engineers, Vol. 59, pp.40-47, (1993). (In Japanese).

[6] K. W. Jacobsen, P. Stoltze, and J. K. Norskov, A semi-empirical effective medium theory for metals and alloys, Surface science, pp.394-402, (1996).

DOI: 10.1016/0039-6028(96)00816-3

[7] J. D. Honeycutt and H. C. Andersen, Molecular Dynamics Study of Melting and Freezing of Small Lennard-Jones Clusters, Journal of Physical Chemistry, 91, pp.4950-4963, (1987).

DOI: 10.1021/j100303a014

[8] R. E. Peterson, Metal Fatigue, edited by G. Sines and J. L. Waisman, McGraw Hill, New York, pp.293-306, (1959).

[9] H. Neuber, Theory of notch stresses, Springer, Berlin, Germany, (1958).

[10] T. Fujii and Y. Akiniwa, Molecular Dynamics Analysis for Micro Notch Effect of Single Crystal Silicon Thin Film, Proceedings of 2005 International Symposium on Micro-Nano Mechatronics and Human Science, Nagoya, pp.229-234, (2005).

DOI: 10.1109/mhs.2005.1589995

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