Subsurface defects structural evolution in nano-cutting of single crystal copper

Abstract In this work, molecular dynamics simulation is performed to study the subsurface defects structural distribution and its evolution during nano-cutting process of single crystal copper. The formation mechanism of chip and machined surface is interviewed by analyzing the dislocation evolution and atomic migration. The centro-symmetry parameter and spherical harmonics method are adopted to characterize the distribution and evolution of the subsurface defect structures and local atomic structures. The results show that stacking faults, dislocation loops, “V-shaped” dislocation loops, and plenty of point defects are formed during the machined surface being formed in shear-slip zone. In subsurface damage layers, stair-rod dislocation, stacking fault tetrahedra, atomic cluster defect, and vacancy defect are formed. And the formation mechanism of stair-rod dislocation is investigated by atomic-scale structure evolution. The local atomic structures of subsurface defects are icosahedrons, hexagonal close packed, body-centered cubic, and defect face center cubic, and the variations of local atomic structures are investigated.

[1]  R. Mayor,et al.  Molecular dynamics simulations of plastic material deformation in machining with a round cutting edge , 2012 .

[2]  D. Srolovitz,et al.  Atomistic simulation of the deformation of gold nanopillars , 2007 .

[3]  D. Srolovitz,et al.  Molecular dynamics simulation of single asperity contact , 2004 .

[4]  Tao Wang,et al.  Water repellency of hierarchical superhydrophobic Ti6Al4V surfaces improved by secondary nanostructures , 2014 .

[5]  Graeme Ackland,et al.  Applications of local crystal structure measures in experiment and simulation , 2006 .

[6]  D. Wolf,et al.  Dislocation–dislocation and dislocation–twin reactions in nanocrystalline Al by molecular dynamics simulation , 2003 .

[7]  Nobuhiro Takezawa,et al.  Molecular Dynamics Simulation of Micro Mechanisms in Slip Deformation Theory of Crystals , 2006 .

[8]  Guoying Feng,et al.  Investigation of laser-induced damage by various initiators on the subsurface of fused silica. , 2012, Optics express.

[9]  H. Lee,et al.  Large scale molecular dynamics study of nanometric machining of copper , 2007 .

[10]  Xinyu Shao,et al.  Study of the machining process of nano-electrical discharge machining based on combined atomistic-continuum modeling method , 2014 .

[11]  Zengqiang Li,et al.  Atomistic insight into the minimum wear depth of Cu(111) surface , 2013, Nanoscale Research Letters.

[12]  Yuming Cui,et al.  One-pot synthesis of α-Fe2O3 nanospheres by solvothermal method , 2013, Nanoscale Research Letters.

[13]  Y. Sun,et al.  Study of Dislocation Nucleation Mechanism in Nanoindentation Process , 2013 .

[14]  Abdulkadir Erden,et al.  Geometry and surface damage in micro electrical discharge machining of micro-holes , 2009 .

[15]  J. C. Hamilton,et al.  Dislocation nucleation and defect structure during surface indentation , 1998 .

[16]  A Hirata,et al.  Geometric Frustration of Icosahedron in Metallic Glasses , 2013, Science.

[17]  Salvatore Torquato,et al.  Computer simulations of dense hard‐sphere systems , 1996 .

[18]  P. Withers,et al.  The sensitivity of Ni-based superalloy to hole making operations: Influence of process parameters on subsurface damage and residual stress , 2009 .

[19]  J. Néauport,et al.  Subsurface damage distribution characterization of ground surfaces using Abbott-Firestone curves. , 2012, Optics express.

[20]  Tao Sun,et al.  Molecular dynamics simulation of subsurface deformed layers in AFM-based nanometric cutting process , 2008 .

[21]  H. Van Swygenhoven,et al.  Stacking fault energies and slip in nanocrystalline metals , 2004, Nature materials.

[22]  Xichun Luo,et al.  Investigation of the shape transferability of nanoscale multi-tip diamond tools in the diamond turning of nanostructures , 2014 .

[23]  J C Hamilton,et al.  Dislocation emission around nanoindentations on a (001) fcc metal surface studied by scanning tunneling microscopy and atomistic simulations. , 2002, Physical review letters.

[24]  Graham J. L. Kemp,et al.  Fast computation, rotation, and comparison of low resolution spherical harmonic molecular surfaces , 1999, J. Comput. Chem..

[25]  J. Bai,et al.  Atomic packing and short-to-medium-range order in metallic glasses , 2006, Nature.

[26]  Pieter Rein ten Wolde,et al.  Numerical calculation of the rate of crystal nucleation in a Lennard‐Jones system at moderate undercooling , 1996 .

[27]  C. Lu,et al.  Study of Materials Deformation in Nanometric Cutting by Large-scale Molecular Dynamics Simulations , 2009, Nanoscale research letters.

[28]  Bilge Yildiz,et al.  Mapping strain rate dependence of dislocation-defect interactions by atomistic simulations , 2013, Proceedings of the National Academy of Sciences.

[29]  Zushu Hu,et al.  The development of microstructure in a rapidly solidified Cu , 2007 .

[30]  Herbert M. Urbassek,et al.  Evolution of plasticity in nanometric cutting of Fe single crystals , 2014 .

[31]  J. Liu,et al.  Kinetic details of the nucleation in supercooled liquid metals , 2006 .

[32]  B. Derby,et al.  Residual stress and subsurface damage in machined alumina and alumina/silicon carbide nanocomposite ceramics , 2001 .

[33]  Andreas Tünnermann,et al.  Evaluation of subsurface damage by light scattering techniques. , 2013, Applied optics.

[34]  Ting Zhu,et al.  Atomic-scale dynamic process of deformation-induced stacking fault tetrahedra in gold nanocrystals , 2013, Nature Communications.

[35]  J. H. He,et al.  Icosahedral short-range order in amorphous alloys. , 2004, Physical review letters.

[36]  C. Millot,et al.  A molecular dynamics study of homogeneous crystal nucleation in liquid nitrogen , 2003 .