MD simulation for nanocrystals

Acta Mechanica Sinica/Lixue Xuebao

Volumn 19, Issue 6, 2003, Pages 485-507

  Ma, Xiling ^a   Yang, Wei ^a  

^a TSINGHUA UNIVERSITY   (China)

Author keywords

Molecular dynamics; Nanocrystal; Nanoindentation; Stacking faults

Indexed keywords

MOLECULAR DYNAMICS; NANOSTRUCTURED MATERIALS; PARALLEL ALGORITHMS; PLASTIC DEFORMATION; SIMULATION; STACKING FAULTS;

MULTI SCALE SIMULATION; NANOCRYSTAL; NANOINDENTATION; QUASI CONTINUUM SIMULATION;

CRYSTALS;

EID: 1442304527     PISSN: 05677718     EISSN: None     Source Type: Journal    
DOI: 10.1007/bf02484542     Document Type: Article

References (134)

1. Yang W, Lee WB. Mesoplasticity and Its Applications. Berlin: Springer-Verlag, 1993
2. Yang W. Macroscopic and Microscopic Fracture Mechanics. Beijing: National Defence Industry Press, 1995 (in Chinese)
3. Yang W. Mechatronic Reliability. Berlin: TUP-Springer-Verlag, 2002
4. Freund LB. The mechanics of electronic materials. Int J Solids and Structs, 2000, 37: 185-196
5. Freund LB, Johnson HT. Influence of strain on functional characteristics of nanoelectronic devices. J Mech Phys Solids, 2001, 49: 1925-1935
6. Johnson HT, Freund LB, Akyuz CD, et al. Finite element analysis of strain effects on electronic and transport properties in quantum dots and wires. J Applied Physics, 1998, 84: 3714-3725
7. Johnson HT, Nguyen V, Bower AF. Simulated self-assembly and optoelectronic properties of InAs/GaAs quantum dot arrays. J Applied Physics, 2002, 92: 4653-4663
8. Drexler KE. Nanosystems: Molecular Machinery, Manufacturing and Computation. New York: John Wiley and Sons Inc, 1992
9. Yang W, Ma XL, Wang HT, et al. Advances in nanomechanics. Advances in Mechanics, 2002, 32: 161-174 (in Chinese)
10. Gerberich WW, Yang W eds,. Interfacial and Nanoscale Failure. In: Milne I, Ritchie RO, Karihaloo B eds. Comprehensive Structural Integrity, Vol.8. Oxford: Elsevier Ltd, July 2003
11. Freund B, Suresh S. Thin Film Materials. Cambridge: Cambridge University Press, November 2003
12. Liu F, Huang MH, Rugheimer PP, et al. Nanostressors and the nanomechanical response of a thin silicon film on an insulator. Physical Review Letters, 2002, 89(13): art no 136101
13. Bhushan B. Handbook of Micro/Nano Tribology. CRC Series of Mechanics and Materials Science, 1999, Boca Raton, Florida: CRC Press, 1999
14. He G, Muser MH, Robbins MO. Adsorbed layers and the origin of static friction. Science, 1999, 284: 1650-1652
15. Chasiotis I, Knauss W. Experimentation at the micron and submicron scale. In: Gerberich WW, Yang W eds. Interfacial and Nanoscale Failure, chap. 8.02, Oxford: Elsevier Ltd, 2003. 41-88
16. Dai FL, Xing YM. Nano-moire method. Acta Mechanica Sinica, 1999, 15: 283-288
17. Gleiter H. Nanocrystalline materials. Prog Mater Sci, 1989, 33: 223-315
18. Gleiter H. Nanostructured materials: basic concepts and microstructure. Acta Mater, 2000, 48: 1-29
19. Celarie F, Prades S, Bonamy D, et al. Glass breaks like metal, but at the nanometer scale. Physical Review Letters, 2003, 90(7): art no 075504
20. Yang Q, Yang W. Three-dimensional analysis of scale dependence of sub-micron polycrystals due to configuration entropy. Acta Mechanica Sinica, 2001, 17(2): 172-182
21. Lu L, Sui ML, Lu K. Superplastic extensibility of nanocrystalline copper at room temperature. Science, 2000, 287(5457): 1463-1466
22. McFadden X, Mishra RS, Valiev RZ, et al. Low-temperature superplasticity in nanostructured nickel and metal alloys. Nature, 1999, 398(6729): 684-686
23. Derlet PM, Meyer R, Lewis LJ, et al. Low-frequency vibrational properties of nanocrystalline materials. Physical Review Letters, 2001, 87(20): art. no. 205501
24. Champion Y, Langlois C, Guerin-Mailly S, et al. Near-perfect elastoplasticity in pure nanocrystalline copper. Science, 2003, 300(5617): 310-311
25. Schitz J, Di Tolla FD, Jacobsen KW. Softening of nanocrystalline metals at very small grain sizes. Nature, 1998, 391: 561-563
26. Van Swygenhoven H. Polycrystalline materials: Grain boundaries and dislocations. Science, 2002, 296: 66-67
27. Samaras M, Derlet PM, Van Swygenhoven H, et al. Computer simulation of displacement cascade in nanocrystalline Ni. Physical Review Letters, 2002, 88(12): art. no. 125505
28. Schiφtz J. Simulations of nanocrystalline metals at the atomic scale. What can we do? What can we trust? In: Dinesen AR et al. eds. Proceedings of the 22nd International Symposium on Materials Science: Science of Metastable and Nanocrystalline Alloys-Structure, Properties and Modelling, Roskilde: RisΦ National Laboratory, Sep 2001, 127-139
29. Liang H, Wang X, Wu H, et al. Molecular dynamics simulation of length scale effects on tension nanocrystalline copper wire. Acta Mechanica Sinica, 2002, 34(2): 208-215 (in Chinese)
30. Cai B, Kong QP, Lu L, et al. Interface controlled diffusional creep of nanocrystalline pure copper. Scr Metall, 1999, 41: 755-759
31. Karch J, Birringer R, Gleiter H, Ceramics ductile at low temperature. Nature, 1987, 330: 556-558
32. Ashby MF, Verrall RA. Diffusion-accommodated flow and superplasticity. Acta Metallurgica, 1973, 21: 149-163
33. Yang W, Hong W. Numerical simulation for deformation of nano-grained metals. Acta Mechanica Sinica, 2002, 18: 506-515
34. Ovid'ko IA. Materials science: deformation of nanostructures. Science, 2002, 295: 2386-2386
35. Murayama M, Howe JM, Hidaka H, et al. Atomic-level observation of disclination dipoles in mechanically milled, nanocrystalline Fe. Science, 2002, 295(5564): 2433-2435
36. Lu K, Lu J. Surface nanocrystallization (SNC) of metallic materials-presentation of the concept behind a new approach. J Mater Sci Technol, 1999, 15(3): 193-197
37. Lu J, Lu K. Surface Nanocrystallization (SNC) of Materials and Its Effect on Mechanical Behavior. In: Gerberich WW, Yang W eds, Interfacial and Nanoscale Failure, chap 8.14, Oxford: Elsevier Science, 2003. 495-528
38. Tao NR, Wang ZB, Tong WP, et al. An investigation of surface nanocrystallization mechanism in Fe induced by surface mechanical attrition treatment. Acta Materialia 2002, 50(18): 4603-4616
39. Tong WP, Tao NR, Wang ZB, et al. Nitriding iron at lower temperatures. Science, 2003, 299(5607): 686-688
40. Liu G, Lu J, Lu K. Surface nanocrystallization of 316L stainless steel induced by ultrasonic shot peening. Materials Science and Engineering A, 2000, 286(1): 91-95
41. Liu G, Wang SC, Lou XF, et al. Low carbon steel with nanostructured surface layer induced by high-energy shot peening. Scripta Materialia, 2001, 44(8-9): 1791-1795
42. Ma XL, Wang W, Yang W. Simulation for surface self-nanocrystallization under shot peening. Acta Mechanica Sinica, 2003, 19(2): 172-180
43. Gerberich WW, Kramer DE, Tymiak NI, et al. Nanoindentation-induced defect-interface interactions: Phenomena, methods and limitations. Acta Materialia, 1999, 47: 4115-4123
44. Oliver WC, Pharr GM, An improved technique for determining hardness and elastic-modulus using load and displacement sensing indentation experiments. J Materials Research, 1992, 7: 1564-1583
45. Bahr DF, Kramer DE, Gerberich WW. Nonlinear deformation mechanisms during nanoindentation. Acta Mater, 1998, 46: 3605-3617
46. Adams MJ. Nanoindentation of particulate coating. J Mater Res, 1999, 14: 2344-2350
47. Chang T, Guo W, Li G. Analysis of microbucking for monomolecular layers adhering to a substrate, Acta Mechanica Sinica, 2002, 18(6): 608-620
48. Nix WD, Gao H. Indentation size effects in crystalline materials: a law for strain gradient plasticity. J Mech Phys Solids, 1998, 46: 411-425
49. Tymiak NI, Kramer DE, Bahr DF, et al. Plastic strain and strain gradients at very small indentation depths. Acta Materialia, 2001, 49: 1021-1034
50. Gerberich WW, Nelson JC, Lilleodden ET, et al. Indentation induced dislocation nucleation: The initial yield point. Acta Materialia, 1996, 44: 3585-3598
51. Gouldstone A, Van Vliet KJ, Suresh S. Simulation of defect nucleation in a crystal. Nature, 2001, 411: 656-656
52. Yang W, Ma XL, Wang HT, et al. Advances in nanomechanics. Advances in Mechanics, 2002, 32(2): 161-174 (in Chinese)
53. Hermann DW. Computer Simulation Methods in Theoretic Physics, 2nd Edition, Berlin: Springer-Verlag, 1990
54. Cicero G, Pizzagalli L, Catellani A. An initio study of misfit dislocations at the SiC/Si(001) interface. Physical Review Letters, 2002, 89(15): art. no. 156101
55. Yang W, Tan HL. Chaotic atom motion excited by fracture. Material Scientific Research International, 1996, 2: 1-12
56. Bulatov V, Abraham FF, Kubin L, et al. Connecting atomistic and mesoscale simulations of crystal plasticity. Nature, 1998, 391(6668): 669-672
57. Ortiz M, Phillips R. Nanomechanics of defects in solids. Advances in Applied Mechanics, 1999, 36: 1-79
58. Phillips R. Crystals, Defects and Microstructures-Modeling across Scales. Cambridge: Cambridge Press, 2001
59. Phillpot SR, Wolf D, Gleiter H. Molecular-dynamics study of the synthesis and characterization of a fully dense, three-dimensional nanocrystalline material. J Appl Phys, 1995, 78(2): 847-861
60. Wass J. 3-D Molecular Dynamics version 2.5. Science, 2000, 288 (5469): 1191-1191
61. Moseler M, Landman U. Formation, stability, and breakup of nanojets. Science, 2000, 289(5482): 1165-1169
62. Eggers J. Dynamics of liquid nanojets. Physical Review Letters, 2002, 89(8): art. no. 084502
63. Feibelman PJ. Partial dissociation of water on Ru(000l). Science, 2002, 295(5552): 99-102
64. Matsumoto M, Saito S, Ohmine I. Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing. Nature, 2002, 416(6879): 409-413
65. Xing YM, Dai FL, Yang W. Experimental study about nano-deformation field near quasi-cleavage crack tip. Science in China A, 2000, 43: 963-968
66. Swadener JG, Baskes MI, Nastasi M. Molecular dynamics simulation of brittle fracture in silicon. Physical Review Letters, 2002, 89(8): art. no. 085503
67. Abraham FF, Gao H. How fast can cracks propagate? Phys Rev Lett, 2000, 84: 3113-3116
68. Abraham FF, Walkup R, Gao H, et al. Simulating materials failure by using up to one billion atoms and the world's fastest computer: Brittle fracture. Proc National Academy of Sciences USA, 2002, 99: 5777-5782
69. Zhou SJ, Preston DL, Lomdahl PS, et al. Large-scale molecular dynamics simulations of dislocation intersection in copper. Science, 1998, 279(5356): 1525-1527
70. Christiansen J, Morgenstern K, SchiΦtz J, et al. Atomic-scale structure of dislocations revealed by scanning tunneling microscopy and molecular dynamics. Phys Rev Lett, 2002, 88: art no 206106
71. Abraham FF, Walkup R, Gao H, et al. Simulating materials failure by using up to one billion atoms and the world's fastest computer: work-hardening. Proc National Academy of Sciences USA, 2002, 99: 5783-5787
72. Li S, Gao K, Qiao L, et al. Molecular dynamic simulation of the role of dislocations in microcrack healing. Acta Mechanica Sinica, 2000, 16(4): 366-373
73. Ding JQ, Chen ZY. Molecular dynamics calculation of thermodynamic properties of nanocrystaline α-iron. Acta Mechanica Sinica, 2000, 32(6): 739-743 (in Chinese)
74. Allen MP, Tildesley DJ. Computer Simulation of Liquids, Oxford: Clarendon, 1989
75. Kelchner CL, Plimpton SJ, Hamilton JC. Dislocation nucleation and defect structure during surface indentation. Physical Review B, 1998, 58: 11085-11088
76. Schiφtz J, Vegge T, Di Tolla FD, et al. Atomic-scale simulations of the mechanical deformation of nanocrystalline metals. Physical Review B, 1999, 60: 11971-11983
77. Foiles SM, Baskes MI, Daw MS. Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys. Physical Review B, 1986, 33: 7983-7991
78. Oh DJ, Johnson RA. Simple embedded atom method model for fcc and hcp metals. J Mater Res, 1988, 3: 471-478
79. Baskes MI, Nelson JS, Wright AF. Semiempirical modified embedded-atom potentials for silicon and germanium. Phys Rev B, 1989, 40: 6085-6100
80. Johnson RA. Alloy models with the embedded-atom method. Phys Rev B, 1989, 39: 12554-12559
81. Finnis MW, Sinclair JE. A simple empirical N-body potential for transition metals. Philosophical Magazine A, 1984, 50(1): 45-55
82. Abraham FF. Atomic simulations of crack propagation. In: The Society of Materials Sciences of Japan ed. Materials Science for the 21st Century, Invited papers, vol. A, May 2001. 195-202
83. Beazley DM, Lomdahl PS. Message-passing multi-cell molecular dynamics on the connection machine. Parallel Computing, 1994, 20: 173-195
84. Plimpton S. Fast parallel algorithms for short-range molecular dynamics. J of Computational Physics, 1995, 117: 1-19
85. Murty R, Okunbor D. Efficient parallel algorithms for molecular dynamics simulations. Parallel Computing, 1999, 25: 217-230
86. Schwichtenberg H, Winter G, Wallmeier H. Acceleration of molecular mechanic simulation by parallelization and fast multipole techniques. Parallel Computing, 1999, 25: 535-546
87. Mo ZY, Zhang JL. Parallelization and optimization of two-dimensional molecular dynamics program (MDP). Computational Physics, 2000, 17: 193-198 (in Chinese)
88. Phythian WJ, Stoller RE, Foreman AJE, et al. A comparison of displacement cascades in copper and iron by molecular dynamics and its application to microstructural evolution. J Nucl Mater, 1995, 223: 245-261
89. Heinisch HL. Simulating the production of free defects in irradiated metals. Nucl Instrum Methods Phys Res B, 1995, 102: 47-50
90. Heinisch HL, Singh BN. Stochastic annealing simulation of differential defect production in high energy cascades. J Nucl Mater, 1996, 232: 206-213
91. Jaraiz M, Gilmer GH, Poate JM, et al. Atomistic calculations of ion implantation in Si: Point defect and transient enhanced diffusion phenomena. Appl Phys Lett, 1996, 68: 409-411
92. Henkelman G, Jonsson H. Multiple time scale simulations of metal crystal growth reveal the importance of multiatom surface processes. Physical Review Letters, 2003, 90(11): art. no. 116101
93. Thomson R, Zhou SJ, Carlsson AE, et al. Lattice imperfections studied by use of lattice Green's functions. Phys Rev B: Condens Matter, 1992, 46: 10613-10622
94. Tadmor EB, Ortiz M, Phillips R. Quasicontinuum analysis of defects in solids. Philos Mag A, 1996, 73: 1529-1563
95. Sinclair J, Gehlen PC, Hoagland RG, et al. Flexible boundary conditions and nonlinear geometric effects in atomic dislocation modeling. J Appl Phys, 1978, 49: 3890-3897
96. Kohlhoff S, Gumbsch P, Fischmeister HF. Crack propagation in b.c.c. crystals studied with a combined finite-element and atomistic model. Philos Mag A, 1991, 64: 851-878
97. Yang W, Tan HL, Guo TF. Evolution of crack tip process zone. Modelling and Simulation in Material Science and Engineering, 1994, 2: 767-782
98. Tan HL, Yang W. Atomistic/continuum simulation of interfacial fracture, Part I: Atomistic simulation. Acta Mechanica Sinica, 1994a, 10: 150-161
99. Tan HL, Yang W. Atomistic/continuum simulation of interfacial fracture, Part II: Atomistic/dislocation/continuum simulation. Acta Mechanica Sinica, 1994b, 10: 237-249
100. Tan HL, Nairn JA. Hierarchical, adaptive, material point method for dynamic energy release rate calculations. Comput Methods Appl Mech Engrg, 2002, 191: 2095-2109
101. Goddard WA, Deng WQ, Xu X, et al. First principles simulations of catalysis and nanotechnology. Abstracts of Papers of the American Chemical Society, 2001, 221: 70-CATL, Part 2
102. Wang CZ, Chan CT, Ho KM. Tight-binding molecular dynamics study of defects and disorder in Si. Proceedings-The Electrochemical Society, 1990, 91: 463-473
103. Zhu J. Ab initio pseudopotential calculations of dopant diffusion in Si. Computational Materials Science, 1998, 12: 309-318
104. Pasquarello A, Hybertsen MS, Car R. Interface structure between silicon and its oxide by first-principles molecular dynamics. Nature, 1998, 396(6706): 58-60
105. Ortega J. First-principles methods for tight-binding molecular dynamics. Computational Materials Science, 1998, 12: 192-209
106. Richter A, Ries R, Smith R, et al. Nanoindentation of diamond, graphite and fullerene films. Diamond and Related Materials, 2001, 9: 170-184
107. Ma XL, Yang W. Molecular dynamics simulation on burst and arrest of stacking faults in nanocrystalline Cu under nanoindentation. Nanotechnology, 2003, 14: 1208-1215
108. Honeycutt JD, Andersen HC. Molecular dynamics study of melting and freezing of small Lennard-Jones clusters. J Phys Chem, 1987, 91: 4950-4963
109. Zallen R. The Physics of Amorphous Solids. New York: Wiley-Interscience, 1983
110. Grom GF, Lockwood DJ, McCaffrey JP, et al. Ordering and self-organization in nanocrystalline silicon. Nature, 2000, 407(6802): 358-361
111. Nam HS, Hwang NM, Yu BD, et al. Formation of an icosahedral structure during the freezing of gold nanoclusters: Surface-induced mechanism. Physical Review Letters, 2002, 89(27): art. no. 275502
112. Moldovan D, Yamakov V, Wolf D, et al. Scaling behavior of grain-rotation-induced grain growth. Physical Review Letters, 2002, 89(20): art. no. 206101
113. Belak J, Boercher DB, Stowers IF. Simulation of nanometer-scale deformation of metallic and ceramic surfaces. MRS Bulletin, 1993, 5: 55-60
114. Komvopoulos K, Yan W. Molecular dynamics simulation of single and repeated indentation. J Appl Phys, 1997, 82: 4823-4830
115. Walsh P, Kalia RK, Nakano A, et al. Amorphization and anisotropic fracture dynamics during nanoindentation of silicon nitride: a multimillion atom molecular dynamics study. Applied Physics Letters, 2000, 77: 4332-4334
116. Gannepalli A, Mallapragada SK. Molecular dynamics studies of plastic deformation during silicon nanoindentation. Nanotechnology, 2001, 12: 250-257
117. Christopher D, Smith R, Richter A. Atomistic modelling of nanoindentation in iron and silver. Nanotechnology, 2001, 12: 372-383
118. Christopher D, Smith R, Richter A. Nanoindentation of carbon materials. Nuclear Instruments and Methods in Physics Research B, 2001, 180: 117-124
119. Li J, Van Vliet KJ, Zhu T, et al. Atomistic mechanisms governing elastic limit and incipient plasticity in crystals. Nature, 2002, 418: 307-310
120. Feichtinger D, Derlet PM, Van Swygenhoven H. Atomistic simulation of spherical indentations in nanocrystalline gold. Phys Rev B, 2003, 67: 024113
121. Phillpot SR, Wang J, Wolf D, et al. Computer simulation of the structure and dynamics properties of grain boundaries in a nanocrystalline model material. Materials Science and Engineering A, 1995, 204: 76-82
122. Van Swygenhoven H, Caro A. Molecular dynamics computer simulation of nanophase Ni: structure and mechanical properties. NanoStructured Materials, 1997, 9: 669-672
123. Van Swygenhoven H, Caro A. Plastic behavior of nanophase Ni: A molecular dynamics computer simulation. Appl Phys Lett, 1997, 71(12): 1652-1654
124. Van Swygenhoven H, Caro A. Plastic behavior of nanophase metals studied by molecular dynamics. Phys Rev B, 1998, 58: 11246-11251
125. Yamakov V, Wolf D, Salazar M, et al. Length-scale effects in the nucleation of extended dislocations in nanocrystalline Al by molecular dynamics simulation. Acta Materialia, 2001, 49: 2713-2722
126. Lu L, Li SX, Lu K. An abnormal strain rate effect on tensile behavior in nanocrystalline copper. Scripta Materialia, 2001, 45: 1163-1169
127. Derlet PM, Van Swygenhoven H. Length scale effects in the simulation of deformation properties of nanocrystalline metals. Scripta Materialia, 2002, 47: 719-724
128. Van Swygenhoven H, Farkas D, Caro A. Grain-boundary structures in polycrystalline metals at the nanoscale. Phys Rev B, 2000, 62: 831-838
129. Cleveland CL, Luedtke WD, Landman U. Melting of gold clusters: icosahedral precursors. Physical Review Letters, 1998, 81(10): 2036-2039
130. Deb SK, Wilding M, Somayazulu M, et al. Pressure-induced amorphization and an amorphous-amorphous transition in densified porous silicon. Nature, 2001, 414(6863): 528-530
131. Butler S, Harrowell P. Factors determining crystal-liquid coexistence under shear. Nature, 2002, 415(6875): 1008-1011
132. Donnelly SE, Birtcher RC, Allen CW, et al. Ordering in a fluid inert gas confined by flat surfaces. Science, 2002, 296(5567): 507-510
133. Frenkel AI, Kolobov AV, Robinson IK, et al. Direct separation of short range order in intermixed nanocrystalline and amorphous phases. Physical Review Letters, 2002, 89(28): art. no. 285503
134. Jacobsen WK, SchiΦtz J. Computational materials science-nanoscale plasticity. Nature-Materials, 2002, 1: 15-16