Million atom molecular dynamics simulations of materials on parallel computers

Current Opinion in Solid State and Materials Science

Volumn 1, Issue 6, 1996, Pages 853-863

  Vashishta, Pyriya ^a   Kalia, Rajiv K ^c   Li, Wei ^c   Nakano, Aiichiro ^c   Omeltchenko, Andrey ^c   Tsuruta, Kenji ^c   Wang, Jinghan ^c   Ebbsjö, Ingvar ^b  

^a LOUISIANA STATE UNIVERSITY   (United States)

^b UPPSALA UNIVERSITY   (Sweden)

^c NONE

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001544778     PISSN: 13590286     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1359-0286(96)80113-6     Document Type: Article

References (52)

1. 2 should be run with the temperature control because of the nature of termination in the three body potential energy. This article is based on five lectures given by Pyriya Vashishta at a NATO Advanced Study Institute in Sozopol, Bulgaria in May 1996.
2. Vashishta P, Nakano A, Kalia RK, Ebbsjö I: Crack propagation and fracture in ceramic films - million atom molecular dynamics simulations on parallel computers. Mater Sci Eng B 1996, 37:56.
3. Vashishta P, Kalia RK, de Leeuw SW, Greenwell DL, Nakano A, Jin W, Yu J, Bi L, Li W: Computer simulation of materials using parallel architectures. Computation Mater Sci 1995, 2:180.
4. Kalia RK, Nakano A, Greenwell DL, Vashishta P: Parallel algorithms for molecular dynamics simulations on distributed-memory MIMD machines. Supercomputer 54 1993, X:11.
5. Kalia RK, de Leeuw SW, Nakano A, Vashishta P: Molecular-dynamics simulations of coulombic systems on distributed-memory MIMD machines. Comput Phys Commun 1993, 74:316.
6. Nakano A, Vashishta P, Kalia RK: Parallel multi-time-step molecular dynamics with three-body interaction. Comput Phys Commun 1993, 77:303.
7. Nakano A, Kalia RK, Vashishta P: Multiresoiution molecular dynamics algorithm for realistic materials modelling on parallel computers. Comput Phys Commun 1994, 83:197.
8. Greengard L, Rokhlin V: A fast algorithm for particle simulations. J Computational Phys 1987, 73:523.
9. Ding H-Q, Karasawa N, Goddard WA III: The reduced cell multipole method for Coulomb interactions in periodic systems with million-atom unit cell. Chem Phys Lett 1992, 196:6.
10. Strett WB, Tildesley DJ, Saville G: Multiple time-step methods in molecular dynamics. Mol Phys 1978, 35:639.
11. Tuckerman M, Berne BJ: Reversible multiple time scale molecular dynamics. J Chem Phys 1992, 97:1990.
12. 2. Vashishta P, Kalia RK, Ebbsjö I: Low-energy floppy modes in high-temperature ceramics. Phys Rev Lett 1995, 75:858. Discusses the nature of floppy modes and their effect on specific heat in marginally connected crystalline and amorphous systems.
13. Li W, Kalia RK, Vashishta P: Amorphization and fracture in silicon diselenide nanowires - a molecular dynamics study. Phys Rev Lett 1996, 77:2241. This paper describes the process of amorphization before fracture in a nanowire under large uniaxial strain.
14. 2: a molecular-dynamics study of structural correlations. Phys Rev B 1990, 41:12197.
15. Nakano A, Kalia RK, Vashishta P: Growth of pore interfaces and roughness of fracture surfaces in porous silica: million particle molecular-dynamics simulations. Phys Rev Lett 1994, 73:2336.
16. Nakano A, Kalia RK, Vashishta P: Dynamics and morphology of brittle cracks: a molecular-dynamics study of silicon nitride. Phys Rev Lett 1995, 75:3138. Two regimes of fracture - quasistatic and fast fracture are observed and the corresponding two roughness exponents are determined.
17. 2-aerogels: modifications and applications. J Non-Cryst Solids 1990, 121:188.
18. Stucky GD, MacDougall JE: Quantum confinement and host/guest chemistry: probing a new dimension. Science 1990, 247:669.
19. Bouchaud E, Lapasset G Planès J: Fractal dimension of fractured surfaces: a universal value. Europhys Lett 1990, 13:73.
20. Bouchaud E, Lapasset G, Planès J, Navéos S: Statistics of branched fracture surfaces. Phys Rev B 1993, 48:2917.
21. Måløy KJ, Hansen A, Hinrichsen EL, Roux S: Experimental measurements of the roughness of brittle cracks. Phys Rev Lett 1992, 68:213.
22. Mandelbrot BB, Passoja DE, Paullay AJ: Fractal character of fracture surfaces of metals. Nature 1984, 308:721.
23. Milman VY, Blumfeld R, Stelmashenko NA, Ball RC: Comment on 'experimental measurements of the roughness of brittle cracks'. Phys Rev Lett 1 993, 71:204.
24. Milman VY, Stelmashenko NA, Blumenfeld R: Fracture surfaces: a critical review of fractal studies and a novel morphological analysis of scanning tunneling microscopy measurements. Prog Mater Sd 1994, 38:425.
25. Bouchaud E, Navéos S: From quasi-state to rapid fracture. J Phys I France 1995, 5:547. The first measurements of two roughness exponents corresponding to the two regimes of fracture are discussed.
26. Karch J, Birringer R, Gleiter H: Ceramics ductile at low temperature. Nature 1987, 330:556.
27. Siegel RW; In Materials Interfaces: Atomic-Level Structure and Properties. Edited by Wolf D, Yip S. London: Chapman and Hall; 1992:431.
28. Stern EA, Siegel RW, Newville M, Sanders PG, Haskel D: Are nanophase grain boundaries anomalous? Phys Rev Lett 1995, 75:3764.
29. Komarneni S, Parker JC, Thomas GJ: Nanophase and nanocomposite materials. Mater Research Soc Symp Proc 1993, 286.
30. Pechenik A, Piermarini GJ, Danforth SC: Fabrication of transparent silicon nitride from nanosize particles. J Am Ceram Soc 1992, 75:3283.
31. Liu C-L, Adams JB, Siegel RW: Molecular dynamics simulations of consolidation processes during fabrication of nanophase palladium. Nanostructured Materials 1995, 4:265.
32. Zhu H, Averback RS: Molecular dynamics simulations of consolidation processes in porous nanocrystalline materials. Mater Sci Eng 1995, 204:96.
33. Tsuruta K, Omeltchenko A, Kalia RK, Vashishta P: Early stages of sintering of silicon nitride nanoclusters: a molecular-dynamics study on parallel machines. Europhys Lett 1996, 33:441. The first simulations of early stages of sintering of ceramic crystalline and amorphous nanoclusters are discussed.
34. Landau LD, Lifshitz EM: Statistical Physics 1. Oxford: Pergamon Press; 1993.
35. Parrinello M, Rahman A: Polymorphic transitions in single crystals: a new molecular dynamics method. J Appl Phys 1981, 52:7182.
36. Peters J, Krebs B: Silicon disulphide and silicon diselenide: a reinvestigation. Acta Crystallogr 1982, B38:1270.
37. 1-x glasses and determination of the equilibrium phase diagram. Mater Res Bull 1986, 21:41.
38. Johnson RW, Price DL, Susman S, Arai M, Morrison TI, Shenoy GK: The structure of silicon-selenium glasses I: short-range order. J Non-Cryst Solids 1986, 83:251.
39. 2 nanowires. Mater Res Soc Symp Proc 1996, 408:489.
40. 2 nanowires - molecular dynamics study. Europhys Lett 1996, 35:103.
41. Sharon E, Gross SP, Fineberg J: Local crack branching as a mechanism for instability in dynamic fracture. Phys Rev Lett 1995, 74:5096.
42. Marder M, Liu X: Instability in lattice fracture. Phys Rev Lett 1993, 71:2417
43. Abraham FF, Brodbeck D, Rafey RA, Rudge WE: Instability dynamics of fracture: a computer simulation investigation. Phys Rev Lett 1994, 73:272.
44. Bouchaud JP, Bouchaud E, Lapasset G, Planès J: Models of fractal cracks. Phys Rev Lett 1993, 71:2240.
45. Yu J, Kalia RK, Vashishta P: Phonons in graphitic tubules: a tight-binding molecular dynamics study. J Chem Phys 1995, 103:6697. A detailed discussion of infrared and Raman modes in graphitic tubules is given. The calculations are based on tight binding molecular dynamics method. Effect of uniaxial compression and strain on vibrational modes is also presented.
46. Wang CZ, Ho KM: Structure, dynamics and electronic properties of diamond like amorphous carbon. Phys Rev Lett 1993, 71:1184.
47. Yu J, Omeltchenko A, Kalia RK, Vashishta P, Brenner DW: Large scale molecular dynamics study of amorphous carbon and graphite on parallel machines. Mater Res Soc Symp Proc 1996, 408:113. The first large scale simulations of dynamic fracture in graphite using reactive bond order potentials are presented.
48. Brenner DW: Empirical potentials for hydrocarbons for use in simulating the chemical vapor deposition of diamond films. Phys Rev B 1990, 42:9458.
49. Sinnott S, Colton RJ, White CT, Brenner DW: Surface patterning by atomically-controlled chemical forces: molecular dynamics simulations. Surf Sci Lett 1994, 316:11055.
50. Garrison BJ, Dawnkaski EJ, Srivastava D, Brenner DW: Molecular dynamics simulations of dimer opening on a diamond (001) (2×1) surface. Science 1992, 255:835.
51. Broughton JQ, Meli CA, Vashishta P, Kalia RK: In Condensed Matter Theory. Vol 11. Edited by Ludena E. New York: Plenum; 1995:218.
52. Broughton JQ, Meli CA, Vashishta P, Kalia RK: Direct atomistic simulation of quartz crystal oscillators. I. Bulk properties. Phys Rev B 1996, in press.