Numerical simulation of atomic positions in quantum dot by means of molecular statics

• Autorzy: Dłużewski P. , Traczykowski P.
• Języki publikacji: EN

Abstrakty

EN

Deformation of a crystal structure is considered here in terms of constitutive modelling based upon both the atomistic and continuum approaches. Atomistic calculations are made by using the Stillinger-Weber potential for the GaAs and CdTe structures. The stress-strain behaviour of the best-known anisotropic hyperelastic models are compared with the behaviour of the atomistic one in the uniaxial deformation test.

Słowa kluczowe

EN

molecular simulations; stress analysis; nonlinear elasticity; molecular potential; Stillinger-Weber potential; finite element analysis

PL

symulacja molekularna; analiza naprężeń; nieliniowa sprężystość; potencjał molekularny; potencjał Stillingera-Webera; metoda elementów skończonych

• Wydawca: Instytut Podstawowych Problemów Techniki PAN
• Czasopismo: Archives of Mechanics
• Rocznik: 2003
• Tom: Vol. 55, nr 5-6
• Strony: 393--406
• Opis fizyczny: Bibliogr. 18 poz., rys., wykr.

Twórcy

autor

Dłużewski P.

• Institute of Fundamental Technological Research, Polish Academy of Sciences, Świętokrzyska 21, 00-049 Warsaw

autor

Traczykowski P.

• Institute of Fundamental Technological Research, Polish Academy of Sciences, Świętokrzyska 21, 00-049 Warsaw

Bibliografia

• 1. L. ANAND, On H. Hencky's approximate strain-energy function for moderate deformations, Transactions of ASME, 46, 78-82, 1979.
• 2. J. E. ANGELO and M. J . MILLS, Investigations of the misfit dislocation structure AT a CdTe{OOl}/ GaAs{OOl} interface using Stillinger- Weber potentials and high-resolution transmission electron microscopy, Philosophical Magazine A, 72, 3, 635- 649, 1995.
• 3. M. I BASKES and M. S. DAw, Embedded-atom-method: Derivation and application to impurities, surfaces, and other defects in metals, Phys. Rev. B, 29, 6443, 1984.
• 4. P. DtUZEWSKI, Anisotropic hyperelasticity based upon general strain measures, Journal of Elasticity, 60, 2, 119- 129,2000.
• 5. M. I. FOILES, S. M. 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., 33, 7983, 1986.
• 6. M. J. HORODON and B. L. AVERBACH, Acta Metallurgica, 9, 247, 1961.
• 7. E. SOBCZAK, A. SZCZEPANSKA, S. MACKOWSKI, T. WOJTOWICZ, C. KARCZEWSKI, J. KOSSUT, S. KRET, P. DLUZEWSKI and P. RUTERANA, Electron microscopy study of ZnTe/ CdTe superlattice with high density of quantum dots, Mat. Res. Soc. Symp. Proc., 642,2001.
• 8. D. RAABE, Computational material science. The simulations of materials and properties, Wiley-VCH, Weinheim 1998.
• 9. D. KIRMSE, H. SCHNEIDER, R. SCHEERSCHMIDT, K. CONRAD and W. NEUMANN, Electron microscope characterization of CdSe/ ZnSe quantum dots based on molecular Dynamics structure relaxations, Ultramicroscopy, 81, 289-300, 200.
• 10. B. R. SETH, Generalized strain measure with applications to physical problems, [in:1 M. REINER and D. ABIR [Eds.1, Second-order effects in elasticity, Plasticity and Fluid Dynamics, Pergamon Press Oxford 1964. Proc. Int. Symp., April 23- 27, Haifa 1962.
• 11. F. SPAEPEN, Interfaces and stresses in thin films, Acta Materialia, 48, 31-42, 2000. http://rcin.org.pl
• 12. F. H STILLINGER and T. A. WEBER, Computer simulation of local order in condensed phases of silicon, Physical Review B, 31 , 8, April 15 1985.
• 13. C TEODOSIU, Elastic models of crystal defects, Springer-Verlag and Editura Acaderniei, Berlin and Bllcure§ti 1982.
• 14. J. TERSOFF, Empirical interatomic potential for carbon, with applications to amO'Tphous carbon, Phys. Rev. Lett., 61, 2879, 1988.
• 15. S. N. VAIDYA and G. C. KENNEDY, Compressibility of 18 metals to 45kb, J. Phy s. Chern . Solids, 31, 2329- 2345, 1970.
• 16. S. N. VAIDYA and G. C. KENNEDY, Compressibility of 22 elemental solids to 45kb, J. Phys. Chern. Solids, 33, 1377- 1389, 1972.
• 17. K. YASHIRO and Y. TOMITA, Local lattice instability at dislocation nucleation an.d Trwtion, J. Phys. IV France, 11, PR5- 3, 2001.
• 18. O. C. ZIENKIEWICZ and R. J. TAYLOR, The finite element method, McGraw-HilI, London 1991.