本論文使用分子動力學模擬鑽石衝頭對單晶銅的奈米壓印。並且改變不同的壓印晶面、材料厚度、壓印速度，探討其塑性變形機制與差排滑動行為。所使用的模型在X、Y面使用週期性邊界，銅使用嵌入式(EAM)勢能函數建構其模型，而銅對碳原子間的交互作用則使用二體的Morse勢能函數。
模擬結果顯示，在(001)晶面壓印時，塑性變形由(-1-1 1)、(1-1-1)、(-1 1-1)與(111)滑動面同時啟動完成。在(101)晶面壓印時，(-1-1 1) 與 (1-1-1)滑動面與壓印方向平行，因此塑性變形由(-1 1-1)與(111)滑動面主導。在(111)晶面壓印時，塑性變形由((-1-1 1)、(1-1-1)、(-1 1-1)與(111)滑動面同時啟動完成，又(111)晶面本身為滑動面之一，因此差排會從材料側面射出。不同材料厚度的條件下，隨著厚度增加，固定邊界阻礙效果減弱，差排造成無法移動的效應減少，可降低成形力量。此外，高速壓印塑性變形並非靠差排滑移，而是靠破壞原子間的鍵結。

The research studies the nanoimprinting of singal crystal copper with the diamond punch by molecular dynamics. The effects of plastic deformation and dislocation slip on imprinting force are observed with the various imprinting plane, material thickness, imprinting velocity. The periodic boundary condition are used in x and y direction. The interactions between Cu atoms in the workpiece are described by a embedded-atom method(EAM) potential, and interactions between Cu atoms and C atoms are described by two body potential.
The simulation results show that when imprinting on the (001) plane, the partial dislocations are operated on the (-1-1 1)、(1-1-1)、(-1 1-1) and (111) slip plane. As the imprinting on the (101) plane, the (-1-1 1) and (1-1-1) slip plane are parallel with (101) plane, so the partial dislocations are operated on (-1 1-1) and (111). As the imprinting on the (111) plane,the partial dislocations are operated on the (-1-1 1)、(1-1-1)、(-1 1-1) and (111) slip plane, the (111) plane is also slip plane, so the partial dislocations will move out the material flank. For different material thickness, dislocation effects decrease with material thickness.

1.Nicholas Metropolis, ArianNa W. Rosenbluth, Marshall N. Rosenbluth, Augusta H. Teller and Edward Teller, “Equation of State Calculations by Fast Computing Machines,” J. chem. phys., Vol.21, No.6, pp.1087-1092(1953).
2.J. H. Irving and John G. Kirkwood, “The Statistical Mechanical Theory of Hydrodynamics,” J. chem. phys., Vol.18, No.6, pp.817-829(1950).
3.Loup Verlet, “Computer Experiment on Classical Fluids. I. Thermodynamical Properties of LenNard-Jones Molecules,” Phys.reV., Vol.159, No.1, pp.98-103(1967).
4.B. Quentrec, and C. Brot, “New Method for Neighbors in Molecular Dynamics Computations,” J. comput. phys., Vol.13, pp.430-432 (1973).
5.D. C. Rapaport, “Large-Scale Molecular Dynamics Simulation Using Vector and Parallel Computers,” Comput. phys. rep., Vol.9, pp.1-53(1988).
6.Madeleine Meyer and Vallilis Pontikis, “Computer Simulation in Material Science: Interatomic Potentials, Simulation Techniques and Applications,” Kluwer Academic Publishers, USA,(1991).
7.U. Landman, W. D. Luedtke, N. A. Burnham, and R. J. Colton,“Atomistic mechanisms and dynamics of adhesion,nanoindentation and fracture”, Science Vol. 248, 454(1990).
8.U. Landman, W. D. Luedtke, J. Ouyang, and T. K. Zia, “Nanotribology and the stability of nanostructures”, Jpn. J. Appl.Phys. Vol. 32, 1444(1993).
9.H. Rafii-Tabar, and Y. Kawazon, “Dynamics of atomically thin layers-surface interactions in tip-substrate”, Jpn. J. Appl. Phys. Vol. 32, 1394(1993).
10.K. Komvopoulos, and W. Yan, “Molecular dynamics simulation of single and repeated indentation”, J. Appl. Phys. Vol. 82, 4823 (1997).
11.W. Yan, and K. Komvopoulos, “Three-dimensional molecular dynamics analysis of atomic-scale indentation”, Transaction of the ASME J. TRIBOL. Vol. 120, 358(1998).
12.P. Walsh, R. K. Kalia, A. Nakano, and P.Vashishta, “Amorphization and anisotropic fracture dynamics during nanoindentation of silicon nitride: a multimillion atom molecular dynamics study”, Appl. Phys. Lett. Vol. 77, 4332(2000).
13.P. Walsh, A. Omeltchenko, R. K. Kalia, A. Nakano, and P.Vashishta,“Nanoindentation of silicon nitride: a multimillion-atom moleculardynamics study”, Appl. Phys. Lett. Vol. 82, 118(2003).
14.A. GanNepalli, and S. K. Mallapragada, “Molecular dynamicsstudies of plastic deformation during silicon nanoindentation”,Nanotechnology Vol. 12, 250(2001).
15.Hualiang Yu, James B Adams and Louis G Hector Jr, “ Molecular Dynamics Simulation of High-Speed Nanoindentation, ” Modelling Simul. Master.Sci. Eng. 10,319-329 (2002)
16.Q.C. Hsu , C.D. Wu , T.H. Fang “ Studies on nanoimprint process parameters of copper by molecular dynamics analysis ” Computational Materials Science 34 ,314–322 (2005).
17.Chih-Wei Hsieh and Cheng-Kuo Sung“Atomic-Scale Friction in Direct Imprinting Process: Molecular Dynamics Simulation” Japanese Journal of Applied Physics,Vol. 46, No.9B,pp. 6387–6390(2007).
18.Ming-Chieh Cheng, Cheng-Kuo Sung, W.H. Wang“The effects of thin-film thickness on the formaton ofmetallic patterns by direct nanoimprint” Journal of Materials Processing Technology 191,326–330(2007).
19.J.E. LenNard-Jonse, “On The Determination of Molecular Fields. I. From the Variation of the Viscosity of a Gas with Temperature,” Proc.Roy.Soc.(Lond.), Vol.106A, 441(1924).
20.L.A. Girifalco and V.G. Weizer, “Application of the Morse Potential Function to Cubic Metals,” Phys.ReV.,Vol.114, No.3, pp.687-690(1959).
21.Murray S. Daw, and M. I. Baskes, “Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals,” Phy.ReV. Lett., Vol.50, No.17, pp.1285-1288(1983).
22.Murray S. Daw and M. I. Baskes, “Embedded-Atom Method: Derivation and Application to Impurities, Surfaces, and OtherDefectsin Metals,” Phy. ReV. B., Vol.29, No.12,pp.6443-6453(1984).
23.C. W. Gear, “Numerical Initial Value Problems in Ordinary Differential Equations,” Prentice-Hall, Englewood Cliffs, NJ,(1971).
24.J. M. Haile, “Molecular Dynamics Simulation,John Wiley and Sons,” New York, (1992).
25.J. D. Kim and C. H. Moon, “A study on microcutting for the configuration of tools using molecular dynamics,” Journal of Materials Processing Technology, Vol.59, pp.309-314(1996).
26.鄭宇哲，”分子動力學模擬單晶銅材的奈米尺寸切削行為”，國立台灣科技大學碩士論文，2008。
27.R. A. Johnson, “Analytic Nearest-Neighbor Model for FCC Metals,” Phy. ReV. B., Vol.37, No.8, pp.3924-3931(1988).
28.R. A. Johnson, “Alloy Models with the Embedded-Atom Method,” Phy. ReV. B., Vol.39, No.17, pp.12554-12559(1989).
29.Cynthia L. Kelchner, S. J. Plimpton and J. C. Hamilton, “Dislocation Nucleation and Defect Structure During Surface Indentation,” Phy.ReV. B., Vol.58, No.17, pp.11085-11088(1998).
30.Giancoli, D. C., Physics for scientists & engineers with modernphysics(3rd edn), Prentice Hall, New Jersey, pp.466-469(2000).