Mechanical Characteristics and Failure Mechanism of Nano-Single Crystal Aluminum Based on Molecular Dynamics Simulations: Strain Rate and Temperature Effects

Document Type: Research Paper


1 Faculty of Mechanical Engineering, Shahrood University of Technology, Shahrood, Iran

2 Faculty of Physics, Shahrood University of Technology, Shahrood, Iran

3 Department of Mechanical Engineering, Faculty of Engineering, Ferdowsi University of Mashhad, Mashhad, Iran


Besides experimental methods, numerical simulations bring benefits and great opportunities to characterize and predict mechanical behaviors of materials especially at nanoscale. In this study, a nano-single crystal aluminum (Al) as a typical face centered cubic (FCC) metal was modeled based on molecular dynamics (MD) method and by applying tensile and compressive strain loadings its mechanical behaviors were investigated. Embedded atom method (EAM) was employed to represent the interatomic potential of the system described by a canonical ensemble. Stress-strain curves and mechanical properties including modulus of elasticity, Poisson’s ratio, and yield strength were determined. Furthermore, the effects of strain rate and system temperature on mechanical behavior were obtained. It was found that the mechanical properties exhibited a considerable dependency to temperature, but they hardly changed with increase of strain rate. Moreover, nucleation and propagation of dislocations along the plane of maximum shearing stress were the mechanisms of the nanocrystalline Al plastic deformation. 


[1] Bhushan B., 2004, Springer Handbook of Nanotechnology, Spinger-Verlag Berlin Heidelberg.
[2] Dao D. V., Nakamura K., Bui T. T., Sugiyama S., 2010, Micro/nano-mechanical sensors and actuators based on SOI-MEMS technology, Advances in Natural Sciences: Nanoscience and Nanotechnology 1(1):013001-013010.
[3] Ekinci K. L., Roukes M. L., 2005, Nanoelectromechanical systems, Review of Scientific Instruments 76: 061101.
[4] Rapaport D., 2004, The Art of Molecular Dynamics Simulation, Cambridge University Press.
[5] Narayan K., Behdinan K., Fawaz Z., 2007, An engineering-oriented embedded-atom-method potential fitting procedure for pure fcc and bcc metals, Journal of Materials Processing Technology 182: 387-397.
[6] Nath S. K. D., 2014, Elastic, elastic–plastic properties of Ag, Cu and Ni nanowires by the bending test using molecular dynamics simulations, Computational Materials Science 87: 138-144.
[7] Ikeda H., Qi Y., Cagin T., Samwer K., Johnson W. L., Goddard W. A., 1999, Strain rate induced amorphization in metallic nanowires, Physical Review Letters 82: 2900.
[8] Koh S. J. A., Lee H. P., 2006, Molecular dynamics simulations of size and strain rate dependent mechanical response of FCC metallic nanowires, Nanotechnology 17: 3451-3467.
[9] Wu H. A., 2004, Molecular dynamics simulation of loading rate and surface effects on the elastic bending behavior of metal nanorod, Computational Materials Science 31: 287-291.
[10] Rezaei R., Shariati M., Tavakoli-Anbaran H., Deng C., 2016, Mechanical characteristics of CNT-reinforced metallic glass nanocomposites by molecular dynamics simulations, Computational Materials Science 119: 19-26.
[11] Rezaei R., Deng C., 2017, Pseudoelasticity and shape memory effects in cylindrical FCC metal nanowires, Acta Materialia 132: 49-56.
[12] Rezaei R., Deng C., Shariati M., Tavakoli-Anbaran H., 2017,The ductility and toughness improvement in metallic glass through the dual effects of graphene interfae, Journal of Materials Research 32: 392-403.
[13] Rezaei R., Deng C., Tavakoli-Anbaran H., Shariati M., 2016, Deformation-twinning mediated pseudoelasticity in metal-graphene nanolaminates, Philosophical Magazine Letter 96: 322-329.
[14] Lim M. C. G., Zhong Z. W., 2009, Molecular dynamics analyses of an Al (110) surface, Physica A 388: 4083-4090.
[15] Khan A., Suh Y. S., Chen X., Takacs L., Zhang H., 2006, Nanocrystalline aluminum and iron: Mechanical behavior at quasi-static and high strain rates, and constitutive modeling, International Journal of Plasticity 22: 195-209.
[16] Groh S., Marin E. B., Horstemeyer M. F., Zbib H. M., 2009, Multiscale modeling of the plasticity in an aluminum single crystal, International Journal of Plasticity 25: 1456-1473.
[17] Yuan L., Shan D., Guo B., 2007, Molecular dynamics simulation of tensile deformation of nano-single crystal aluminum, Journal of Materials Processing Technology 184: 1-5.
[18] Li R., Zhong Y., Huang C., Tao X., Ouyang Y., 2013, Surface energy and surface self-diffusion of Al calculated by embedded atom method, Physica B 422: 51-55.
[19] Hachiya K., Ito Y., 2002, Transition-metal-like interatomic potentials for aluminium, Journal of Alloys and Compounds 337: 53-57.
[20] Alavi S., Thompson D., 2006, Molecular dynamics simulations of the melting of aluminum nanoparticles, Journal of Physical Chemistry A 110: 1518-1523.
[21] Ozgen S., Duruk E., 2004, Molecular dynamics simulation of solidification kinetics of aluminium using Sutton–Chen version of EAM, Materials Letters 58: 1071-1075.
[22] Gao C. Y., Zhang L. C., 2012, Constitutive modelling of plasticity of fcc metals under extremely high strain rates, International Journal of Plasticity 32-33: 121-133.
[23] Guo Y., Zhuang Z., Li X. Y., Chen Z., 2007, An investigation of the combined size and rate effects on the mechanical responses of FCC metals, International Journal of Solids and Structures 44: 1180-1195.
[24] Karimzadeh A., Ayatollahi M. R., Alizadeh M., 2014, Finite element simulation of nano-indentation experiment on aluminum 1100, Computational Materials Science 81: 595-600.
[25] Field M. J., 2007, A Practical Introduction to the Simulation of Molecular Systems, Cambridge University Press.
[26] Daw M. S., Baskes M. I., 1984, Embedded-atom method: derivation and application to impurities, surfaces, and other defects in metals, Physics Review B 29: 6443-6453.
[27] Callister W. D., Rethwisch D. G., 2011, Fundamentals of Materials Science and Engineering: an Integrated Approach, John Wiley & Sons.
[28] Plimpton S., 1995, Fast parallel algorithms for short-range molecular dynamics, Journal of Computational Physics 117: 1-19.
[29] Mendelev M. I., Srolovitz D. J., Ackland G. J., Han S., 2005, Effect of Fe segregation on the migration of a non-symmetric sigma-5 tilt grain boundary in Al, Journal of Materials Research 20: 208-218.
[30] Buehler M. J. ,2008, Atomistic Modeling of Materials Failure, Springer.
[31] Song H. Y., Zha X. W., 2010, Influence of nickel coating on the interfacial bonding characteristics of carbon nanotube–aluminum composites, Computational Materials Science 49: 899-903.
[32] Beer F. P., Johnston E. R., Dewolf J. T., 2006, Mechanics of Materials, McGraw Hill.