EFFECTS OF ATOMICS GROWING ORIENTATION TO MECHANICAL PROPERTIES OF Cu/Ta BILAYER USING MOLECULAR DYNAMICS SIMULATION

Anh-Tuan Do; Anh-Son Tran

Anh-Tuan Do Hung Yen University of Technology and Education
Anh-Son Tran

Abstract

In this article, the effects of different atomics growing orientations to mechanical properties of Cu/Ta nanofilms with a circle void defect under tension process are studied using molecular dynamics simulation. The stress-strain relationship, structural phase transformations, dislocation mechanism, and local stress concentration are examined. The results show that the Cu[100]/Ta[111] nanofilm exhibited the most excellent mechanical properties. The FCC structures are mainly transformed into HCP structures, and <112>, <110> dislocations occurred in Cu sections. The local stress concentrations are focused around the intersection regions between void defect and Cu/Ta interface.

References

Zhou, Q., Xie, J. Y., Wang, F., Huang, P., Xu, K. W., & Lu, T. J., The mechanical behavior of nanoscale metallic multilayers: a survey. ActaMechanicaSinica, 2015, 31(3), pp. 319-337.

Wang, T. H., Fang, T. H., & Kang, S. H., Nanomechanical response of indented multilayered nanofilms with size effect. Current Nanoscience, 2010, 6(2), pp. 173-177.

Stukowski, A., Structure identification methods for atomistic simulations of crystalline materials. Modelling and Simulation in Materials Science and Engineering, 2012, 20(4), 045021.

Lu, L., Huang, C., Pi, W., Xiang, H., Gao, F., Fu, T., & Peng, X., Molecular dynamics simulation of effects of interface imperfections and modulation periods on Cu/Ta multilayers. Computational Materials Science, 2018, 143, pp. 63-70.

Zhang, Y., & Jiang, S., Investigation on dislocation-based mechanisms of void growth and coalescence in single crystal and nanotwinned nickels by molecular dynamics simulation. Philosophical Magazine, 2017, 97(30), pp. 2772-2794.

Abraham, F. F., Computational statistical mechanics methodology, applications and supercomputing. Advances in Physics, 1986, 35(1), pp. 1-111.

Qiu, R. Z., Li, C. C., & Fang, T. H., Mechanical properties and crack growth behavior of polycrystalline copper using molecular dynamics simulation. Physica Scripta, 2017, 92(8), 085702.

Hsu, K. C., Chen, J. Y., Fang, T. H., & Lin, M. H., Size-dependent strength and interface-dominated deformation mechanisms of Cu/Zr multilayer nanofilms. Results in Physics, 2018, 11, pp. 684-689.

Daw, M. S., Foiles, S. M., &Baskes, M. I., The embedded-atom method: a review of theory and

applications. Materials Science Reports, 1993, 9(7-8), pp. 251-310.

Stukowski, A., Bulatov, V. V., &Arsenlis, A., Automated identification and indexing of dislocations in crystal interfaces. Modelling and Simulation in Materials Science and Engineering, 2012, 20(8), 085007.

Hull, D., Bacon, D. J., & Hull, D., Chapter 5—Dislocations in face-centered cubic metals. Introduction to Dislocations, 5th ed.; Butterworth-Heinemann: Oxford, UK, 2011, pp. 85-107.

Hirth, J. P., A brief history of dislocation theory. Metallurgical Transactions A, 1985, 16(12), pp. 2085-2090.