奈米壓痕是最近發展出的技術，一種量測薄膜的機械性質的新方法。當薄膜厚度愈來愈薄之時，微硬度試驗實驗上有它的缺陷，因此奈米壓痕技術隨即受到注目。其利用負載與壓痕深度的關係圖，來求得薄膜的機械性質。而本研究中，實驗方面使用NanoTest來量測鑽石膜，而金膜跟鎳膜則是使用Hysitron TriboScope®來量測，藉此得到鑽石膜、金膜及鎳膜的機械性質。而其接觸的機制一直受到注意，因此為了觀察其微觀接觸下的界面效應，本研究還使用分子動力學做為工具，希望藉由其原子動態的特性來幫助瞭解接觸界面間的物理現象，並且與實驗結果相互比較。模擬方面，使用Tersoff勢能來描述碳原子的行為，而金和鎳則是使用TB-SMA勢能來描述。本文研究發現硬度及楊氏模數會隨著溫度上升而下降；並且在相同負載速度之下，不同壓深會造成硬度及楊氏模數的變化。另外，壓痕器在壓痕過程中會產生磨耗及壓縮的現象，造成壓痕器的投影面積估算上的誤差，使得硬度高估的現象。此外，在相同壓深之下，增加負載速度，可以發現硬度及楊氏模數都呈現上升的趨勢。

　　Mechanical properties of diamond, gold and nickel films were investigated by nanoindentation experiments and molecular dynamics (MD). Molecular dynamics is used to describe the atomistic interface behavior under indentation. The Tersoff potential function was used to describe the behavior of carbon atoms and gold and nickel atoms were described by the TB-SMA potentials. The results showed that both the hardness and Young’s modulus of the films are decreased as the temperature increased. The hardness and Young’s modulus are increased with increasing loading rate. Compared with nanoindentation experiments and MD result it can obtain that the indentation load and penetration became weaker as the film was thinner due to the size effect. Under the same loading rate, the hardness and Young’s modulus decreased due to the increasing penetration depth. Furthermore, because of the indenter’s wear and compressive occurrence under indentation, the hardness could be under-estimated using determination for the projection contact area.

1.W. C. Oliver and G. M. Pharr, 〝An Improved Technique for Determining Hardness and Elastic Modulus Using Load and Displacement Sensing Indentation Experiments〞, J. Mater. Res., Vol.7, pp.1564-1583(1992).

2.W. C. Oliver and G. M. Pharr, 〝Measurement of Hardness and Elastic Modulus by Instrumented Indentation：Advances in Understanding and Refinements to Methodology.〞, J. Mater. Res., Vol.19, pp.3-20(2004).

3.R. Saha and W.D. Nix,〝Soft Films on Hard Substrates-Nanoindentation of Tungsten Films on Sapphire Substrates.〞, Mater. Sci. Eng. A, Vol.319-321, pp.898-901(2001).

4.R. Saha and W.D. Nix,〝Effects of the Substrate on the Determination of Thin Film Mechanical Properties by Nanoindentation.〞, Acta Materialia, Vol.50, pp.23-38(2002).

5.Z. Liu, J. Sun and W. Shen,〝Study of Plowing and Friction at the Surfaces of Plastic Deformed Metals.〞, Tribo. Inter., Vol.35, pp.511-522(2002).

6.E. S. Puchi-Cabrera, 〝A New Model for the Computation of the Composite Hardness of Coated System.〞, Surf. and Coat. Tech., Vol.160, pp.177-186(2002).

7.T. H. Fang and W. J. Chang, 〝Nanomechanical Properties of Copper Thin Films on Different Substrates Using the Nanoindentation Technique.〞Microele. Eng., Vol.65, pp.231-238(2003).

8.H. Rafii-Tabar, 〝Modelling the Nano-Scale Phenomena in Condensed Matter Physics Via Computer-Based Numerical Simulations.〞, Phys. Rep. Vol.325, pp.239-310(2000).

9.U. Landman, W. D. Luedtke, N. A. Burnham and R. J. Colton,〝Atomistic Mechanisms and Dynamics of Adhesion, Nanoindentation, and Fracture.〞Science, Vol.248, pp.454-461(1990).

10.K. Komvopoulos and W. Yan, 〝Molecular Dynamics Simulation of Single and Repeated Indentation.〞, J. Appl. Phys., Vol.82, pp.4823-4830(1997).

11.R. P. Webb, J. J. Jimenez-Rodriguez, M. Kerford and S. R. P. Silva, 〝The Formation of Diamond-Like Carbon Films Due to Molecular Impacts on Graphite.〞, Diamond Related Mater., Vol.7, pp.1163-1166(1998).

12.A. Richter, R. Ries, R. Smith, M. Henkel and B. Wolf, 〝Nanoindentation of Diamond, Graphite and Fullerene Films.〞,Diamond Related Mater., Vol.9, pp.170-184(2000).

13.D. Christopher, R. Smith and A. Richter, 〝Nanoindentation of Carbon Materials.〞,Nu. Inst. Meth. in Phys. Res. B., Vol.180, pp.117-124(2001).

14.K. Kohary, S. Kugler and I. Laszlo, 〝Molecular Dynamics Simulations of Amorphous Carbon Structures.〞J. Non-Cry. Solids, Vol.227-230, pp.594-596(1998).

15.S. B. Sinnott, R. J. Colton, C. T. White, O. A. Shenderova, D. W. Brenner and J. A. Harrison, 〝Atomistic Simulations of the Nanometer-Scale Indentation of Amorphous-Carbon Thin Films.〞J. Vac. Sci. Tech. A, Vol.15, pp.936-940(1997).

16.J. Li, K. J. V. Vliet, T. Zhu, S. Yip and S. Suresh, 〝Atomistic Mechanisms Governing Elastic Limit and Incipient Plasticity in Crystals.〞Nature, Vol.418, pp.307-310(2002).

17.W. C. D. Cheong and L. C. Zhang, 〝Molecular Dynamics Simulation of Phase Transformations in Silicon Monocrystals Due to Nano-Indentation.〞, Nanotechnology, Vol.11, pp.173-180(2000).

18.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.〞, App. Phys. Lett., Vol.77, pp.4332-4334(2000).

19.A. Gannepalli and S. K. Mallapragada, 〝Molecular dynamics Studies of Plastic Deformation During Silicon Nanoindentation.〞,Nanotechnology, Vol.12, pp.250-257(2001).

20.J. B. Adams, L. G. H. Jr, D. J. Siegel, H. Yu and J. Zhong, 〝Adhesion, Lubrication and Wear on the Atomic Scale.〞, Surf. Interface anal., Vol.31, pp.619-626(2001).

21.Y. Y. Ye, R. Biswas, J. R. Morris, A. Bastawros and A. Chandra, 〝Molecular Dynamics Simulation of Nanoscale Machining of Copper.〞, Nanotechnology, Vol.14, pp.390-396(2003).

22.Z. H. Xu and D. Rowcliffe, 〝Nanoindentation on Diamond-Like Carbon and Alumina Coatings.〞, Surf. Coat. Tech., Vol.161, pp.44-51(2002).

23.R. Komanduri, N. Chandrasekaran and L. M. Raff, 〝M.D. Simulation of Nanometric Cutting of Single Crystal Aluminum-Effect of Crystal Orientation and Direction of Cutting.〞, Wear, Vol.242, pp.60-88(2000).

24.B. Bhushan, 〝Handbook of Micro/Nano Tribology 2nd edition〞, CRC, New York,(1999).

25.A. De Stefanis and A. A. G. Tomlinson, 〝Scanning Probe Microscopies From Surface Structure to Nano-scale Engineering,〞Trans Tech Publications Inc, UK(2001).

26.Roland Wiesendanger(Ed.), 〝Scanning Probe Microscopy- Analytical Methods〞, Springer-Verlag, New York(1998).

27.T. Sakurai and Y. Watanabe Eds., 〝Advances in Scanning Probe Microscopy〞, Springer-Verlag, New York(2000).

28.陳冠維, 〝掃描式探針顯微鏡摩擦力檢測應用於不繡鋼氮離子植佈技術之建立及材料微/奈米機械性質檢測〞, 國立成功大學, 碩士論文, (2003).

29.I. N. Sneddon, 〝The Relation between Load and Penetration in the Axisymmetric Boussinesq Problem for A Punch of Arbitrary Profile〞, Int. J. Engng Sci., Vol.3, pp.47-57(1965).

30.G. M. Pharr, W. C. Oliver and F. R. Brotzen, 〝On the Generality of the Relationship Among Contact Stiffness, Contact Area, and Elastic Modulus During Indentation〞, J. Mater. Res., Vol.7, pp.613-617(1992).

31.R. B. King, 〝Elastic Analysis of Some Punch Problems for a Layered Medium〞, Int. J. Solids Structure, Vol.23, No.12, pp.1657-1664(1987).

32.G. C. Maitland, M. Rigby, E. B. Smith and W. A. Wakeham, 〝Intermolecular Forces.〞Oxford University Press, London,(1987).

33.J. M. Haile, 〝Molecular Dynamics Simulation〞, John Wiley & Sons, New York, (1992).

34.D. C. Rapaport,〝The Art of Molecular Dynamics Simulation.〞, Cambridge University Press, London,(1997).

35.D. W. Heermann,〝Computer Simulation Method.〞, Springer-Verlag, Berlin,(1990).

36.R. Smith et al., 〝Atomic & Ion Collisions in Solids and at Surfaces.〞, Cambridge University Press, London,(1997).

37.Fabrizio Cleri, and Vittorio Rosato, 〝Tight-Binding Potentials for Transition Metals and Alloys〞, Phys. Rev. B., Vol.48, pp.22-33(1993).

38.S. Murray, and M. I. Baskes, 〝Embedded-Atom Method: Derivation and Application to Impurities, Surface, and Other Defects in Metals〞, Phys. Rev. B., Vol.29, pp.6443-6453(1984).

39.M. I. Baskes, 〝Modified Embedded-Atom Potentials for Cubic Materials and Impurities〞, Phys. Rev. B., Vol.46, pp.2727-2742(1992).

40.S. M. Foiles, M. I. Baskes, and M. S. Daw,〝Embedded-Atom-Method Functions for the Fcc Metals Cu, Ag, Au, Ni, Pd, Pt, and their Alloys〞, Phys. Rev. B., Vol.33, pp.7983-7991(1986).

41.M. Meyer et al., 〝Computer Simulation in Chemical Physics.〞, Series C：Mathematical and Physical Science Vol.397, Kluwer Academic, Dordrecht,(1992).

42.J. Tersoff,〝New Empirical Model for the Structural Properties of Silicon〞, Phys. Rev. Lett., Vol.56, pp.632-635(1986).

43.J. Tersoff, 〝New Empirical Approach for the Structure and Energy of Covalent Systems〞, Phys. Rev. B., Vol.37, pp.6991-7000(1988).

44.J. Tersoff, 〝Modeling Solid-State Chemistry: Interatomic Potentials for Multicomponent System〞, Phys. Rev. B., Vol.39, pp.5566-5568(1989).

45.J. Tersoff, 〝Empirical Interatomic Potential for Silicon with Improved Elastic Properties〞, Phys. Rev. B., Vol.38, pp.9902-9905(1988).

46.J. Tersoff, 〝Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon〞, Phys. Rev. Lett., Vol.61, pp.2879-2882(1988).

47.A. C. Fischer-Cripps, 〝Simulation of Sub-Micron indentation Tests with Spherical and Berkovich Indenters〞, J. Mater. Res., Vol.16, No.7, pp.2149-2157(2001).

48.A. C. Fischer-Cripps, 〝Nanoindentation〞, Springer-Verlag, New York, (2002).

49.J. B. Pethica, R. Hutchings and W. C. Oliver, 〝Hardness Measurement at Penetration As Small As 20nm〞, Philos. Mag. A., Vol.48, No.4, pp.593-606(1983).

50.D. Frenkel and B. Smit, 〝Understanding Molecular Simulation.〞, Academic Press, San Diego,(1996).

51.V. Paidar, A. Larere and L. Priester, 〝Exponential Many-Body Potentials and Elastic Constants of FCC Transition Metals.〞, Modelling simul. Mater. Sci. Eng., Vol.5, pp.381-390(1997).