Geodesic
Molecular Modelling of Stresses and Deformations in Nanostructured Materials
International Journal of Applied Mathematics and Computer Science, Tome 14 (2004) no. 4, pp. 541-548

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A molecular dynamics approach to the deformation and stress analysis in structured materials is presented. A new deformation measure for a lumped mass system of points is proposed. In full consistency with the continuum mechanical description, three kinds of stress tensors for the discrete system of atoms are defined. A computer simulation for a set of 105 atoms forming a sheet undergoing tension (Case 1) and contraction (Case 2) is given. Characteristic microstress distributions evoked by a crack propagation illustrate the mechanical problem considered.
Keywords: molecular modelling, deformation analysis, stress analysis, nanostructured material
Mots-clés : modelowanie molekularne, analiza deformacji, analiza naprężeń, materiał nanostrukturalny 
Szefer, G. Molecular Modelling of Stresses and Deformations in Nanostructured Materials. International Journal of Applied Mathematics and Computer Science, Tome 14 (2004) no. 4, pp. 541-548. http://geodesic.mathdoc.fr/item/IJAMCS_2004_14_4_a9/
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[1] Andersen H. (1980): Molecular dynamics simulation at constant pressure and/or temperature. — J. Chem. Phys., Vol. 72, No. 4, pp. 2384–2393.

[2] Cleland A. (2003): Foudations of Nanomechanics. — Berlin: Springer.

[3] Egami T. and Srolovitz D. (1982): Local structural fluctuations in amorphous and liquid metals: A simple theory of the glass transition. — J. Phys. F: Metal Phys., Vol. 12, pp. 2141–2163.

[4] Heermann D. (1997): Foundations of Computer Simulations in Physics.—Warsaw: WNT (in Polish).

[5] Nalva H.S. (Ed.) (2000): Handbook of Nanostructured Materials and Nanotechnology, Vols. 1–5.—Academic Press.

[6] Ortiz M. and Phillips R. (1999): Nanomechanics of defects in solids.—Adv. Appl. Mech., Vol. 36, pp. 1–79.

[7] Parrinello M. and Rahman A. (1980): Crystal structure and pair potentials: A molecular dynamics study.—Phys. Rev. Letters, Vol. 45, No. 14, p. 1196.

[8] Ray J. (1983): Molecular dynamics equations of motion for system varying in shape and size. — J. Chem. Phys., Vol. 79, No. 10.

[9] Ribarsky M. and Landman U. (1988): Dynamical simulation of stress, strain and finite deformations. — Phys. Rev. B, Vol. 38, No. 14, pp. 9522–95370.

[10] Singer I. and Pollock H. (Eds). (1992): Fundamentals of Friction. — Dordrecht: Kluwer.

[11] Sunyk R. and Steinmann P. (2001): Mixed continuum-atomistic analysis of single crystals, In: Zur Beschreibung komplexen Materialverhaltens: Beiträge zur Festschrift anläßlich des 50. Geburtstag von Herrn Prof. Dr.-Ing. W. Ehlers (S. Diebels, Ed.).—Stuttgart: Univ. Stuttgart.

[12] Szefer G. (2000): Foundations of nanomechanics of materials. — Proc. 19-th Symp. Exp. Mech. Solids, Jachranka, Poland, (in Polish).

[13] Szefer G. (2003): Molecular stress analysis in nanostructural materials.—Proc. Conf. Computer Meth. Mech., Gliwice, Poland, (in Polish).