Large-scale atomistic modeling of nanoelectronic structures

IEEE Transactions on Electron Devices

Volumn 47, Issue 10, 2000, Pages 1804-1810

  Nakano, Aiichiro ^a,g   Bachlechner, Martina E ^a   Branicio, Paulo ^b   Campbell, Timothy J ^c   Ebbsjö, Ingvar ^d   Kalia, Rajiv K ^a   Madhukar, Anupam ^c   Ogata, Shuji ^e   Omeltchenko, Andrey ^f   Rino, José P ^a   Shimojo, Fuyuki ^c   Walsh, Phillip ^a   Vashishta, Priya ^e  

^a Louisiana State University   (United States)

^b FEDERAL UNIVERSITY OF SÃO CARLOS   (Brazil)

^c STENNIS SPACE CENTER   (United States)

^d UPPSALA UNIVERSITY   (Sweden)

^e UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^f YAMAGUCHI UNIVERSITY   (Japan)

^g HIROSHIMA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DISLOCATIONS (CRYSTALS); INTERFACES (MATERIALS); LATTICE CONSTANTS; NANOSTRUCTURED MATERIALS; NANOTECHNOLOGY; OXIDES; PARALLEL ALGORITHMS; PERMITTIVITY; QUANTUM THEORY; STRESSES; ULTRATHIN FILMS;

INTERATOMIC POTENTIAL MODELS; LARGE SCALE ATOMISTIC MODELING; LATTICE MISMATCHED NANOPIXELS; NANOELECTRONIC STRUCTURES; NANOINDENTATION TESTING; ULTRATHIN DIELECTRIC FILMS;

DIELECTRIC FILMS;

EID: 0034296123     PISSN: 00189383     EISSN: None     Source Type: Journal    
DOI: 10.1109/16.870551     Document Type: Article

References (34)

1. Int. Technol. Roadmap Semiconduct., Semiconduct. Ind. Assoc., 1999 update, San Jose, CA. [Online]. Available: http://www.itrs.net/ ntrs/pubIntrs.nsf
2. L. Geppert, "The 100-million transistor 1C," IEEE Spectrum, vol. 36, pp. 22-24, 1999.
3. D. A. Muller et al., "The electronic structure at the atomic scale of ultrathin gate oxide," Nature, vol. 399, pp. 758-761, 1999.
4. D. A. Buchanan, "Ultrathin dielectric films-Preface," IBM J. Res. Develop., vol. 43, pp. 243-244, 1999.
5. M. E. Bachlechner et al, "Multimillion-atom molecular dynamics simulation of atomic level stresses in Si(l 11 )/Si3 N4 (0001 ) nanopixels," Appl. Phys. Lett., vol. 72, pp. 1969-1971, 1998.
6. F. Liu, F. Wu, and M. G. Lagally, "Effect of strain on structure and morphology of ultrathin Ge films on Si(OOl)," Chem. Rev., vol. 97, pp. 1045-1061, 1997.
7. ASM Metals Handbook, vol. 18, Friction, Lubrication, and Wear Technology, P. J. Blau, Ed., ASM Int., Materials Park, OH, 1992, p. 419. Nanoindentation.
8. A. Nakano, R. K. Kalia, and P. Vashishta, "Scalable molecular-dynamics, visualization, and data-management algorithms for materials simulations," Comput. Sci. Eng., vol. 1, pp. 39-17, 1999.
9. _, "Multilevel algorithms for large-scope molecular dynamics simulations of nanostructures on parallel computers," VLSI Design, vol. 8, pp. 123-128, 1998.
10. P. Vashishta et al., "Molecular dynamics methods and large-scale simulations of amorphous materials," in Amorphous Insulators and Semiconductors, M. F. Thorpe and M. I. Mitkova, Eds. Boston, MA: Kluwer, 1996, pp. 151-213.
11. T. Campbell et al, "Structural correlations and mechanical behavior in nanophase silica glasses," Phys. Rev. Lett., vol. 82, pp. 4018-1021, 1999.
12. R. K. Kalia, A. Nakano, K. Tsuruta, and P. Vashishta, "Morphology of pores and interfaces and mechanical behavior of nanocluster-assembled silicon nitride ceramic," Phys. Rev. Lett., vol. 78, pp. 689-692, 1997.
13. D. Strauch and B. Dorner, "Phonon dispersion in GaAs,"/ Phys.: Condens. Matter, vol. 2, pp. 1457-1474, 1990.
14. D. Udron etal, "Structural study of co-ordination defects in amorphous GaAs by combination of EXAFS and X-ray anomalous scattering experiments," / Non-Cryst. Solids, vol. 137&138, pp. 131-134, 1991.
15. J. M. Besson et al., "High-pressure phase transition and phase diagram of gallium arsenide," Phys. Rev. B, vol. 44, pp. 4214-4234, 1991.
16. J. C. Mikkelsen, Jr. and J. B. Boyce, "Atomic-scale structure of random solid solutions: Extended x-ray-absorption fine-structure study of Gai_.,.In.,.As," Phys. Rev. Lett., vol. 49, pp. 1412-1415, 1982.
17. F. H. Streitz and J. W. Mintmire, "Electrostatic potentials for metal-oxide surfaces and interfaces," Phys. Rev. B, vol. 50, pp. 11 996-12 003, 1994.
18. T. Campbell et al., "Dynamics of oxidation of aluminum nanoclusters using variable charge molecular-dynamics simulations on parallel computers," Phys. Rev. Lett., vol. 82, pp. 4866-869, 1999.
19. S. Ogata et al., "Variable-charge interatomic potentials for moleculardynamics simulations of TiO2," J. Appl. Phys., vol. 86, pp. 3036-3041, 1999.
20. D. W. Brenner, "Empirical potentials for hydrocarbons for use in simulating the chemical vapor deposition of diamond films," Phys. Rev. B, vol. 42, pp. 9458-9471, 1990.
21. A. Omeltchenko, J. Yu, R. K. Kalia, and P. Vashishta, "Crack front propagation and fracture in a graphite sheet," Phys. Rev. Lett., vol. 78, pp. 2148-2151, 1997.
22. R. Car and M. Parrinello, "Unified approach for molecular dynamics and density functional theory," Phys. Rev. Lett., vol. 55, pp. 2471-2474, 1985.
23. L. Greengard and V. Rokhlin, "A fast algorithm for particle simulations," J. Comput. Phys., vol. 73, pp. 325-348, 1987.
24. M. E. Tuckerman, B. J. Berne, and G. J. Martyna, "Reversible multiple time scale molecular dynamics," J. Chem. Phys., vol. 97, pp. 1990-2001, 1992.
25. A. Nakano, "Fuzzy clustering approach to hierarchical molecular dynamics simulation of multiscale materials phenomena," Comput. Phys. Commun., vol. 105, pp. 139-150, 1997.
26. "A rigid-body based multiple time-scale molecular dynamics simulation of nanophase materials,"/«J. J. High Perf. Comput. Appl., vol. 13, pp. 154-162, 1999.
27. J. R. Chelikowsky, N. Troullier, K. Wu, and Y. Saad, "Higher-order finite-difference pseudopotential method," Phys. Rev. B, vol. 50, pp. 11355-11364, 1994.
28. S. Goedecker, "Linear scaling electronic structure methods," Rev. Mod. Phys., vol. 71, pp. 1085-1123, 1999.
29. F. F. Abraham, J. Q. Broughton, N. Bernstein, and E. Kaxiras, "Spanning the length scales in dynamic simulation," Comput. Phys., vol. 12, pp. 538-546, 1998.
30. S. Dapprich et al., "A new ONIOM implementation in Gaussian 98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives," J. Molec. Struct. (Theochem), vol. 461-162, pp. 1-21, 1999.
31. A. Nakano, "Multiresolution load balancing in curved space: The wavelet representation," Concurrency: Prac. Exper., vol. 11, pp. 343-353, 1999.
32. M. E. Bachlechner et als., "Dislocation emission at silicon/silicon nitride interface-A million atom molecular dynamics simulation on parallel computers," Phys. Rev. Lett., vol. 84, pp. 322-325, 2000.
33. A. Omeltchenko et al, "Stress domains in Si(lll)/Si3N4(0001) nanopixel-10 million-atom molecular dynamics simulations on parallel computers," Phys. Rev. Lett., vol. 84, pp. 318-321, 2000.
34. P. Walsh et al., "Molecular dynamics simulations of nanoindentation of silicon nitride," Proc. Materials Research Soc. Symp., vol. 539, pp. 119-124, 1999.