Molecular modelling of stresses and deformations in nanostructured materials

• Autorzy: Gwidon Szefer
• Języki publikacji: EN

Abstrakty

EN

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 10^5 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.

Słowa kluczowe

EN

nanostructured materials; molecular modelling; deformation and stress analysis

• Wydawca: University of Zielona Gora Press
• Czasopismo: International Journal of Applied Mathematics and Computer Science
• Rocznik: 2004
• Tom: 14
• Numer: 4
• Strony: 541-548

Daty

wydano

2004

otrzymano

2004-06-01

poprawiono

2004-09-01

Twórcy

autor

Gwidon Szefer

• Institute of Structural Mechanics, AGH University of Science and Technology, ul. Warszawska 24, 31-155 Cracow, Poland

Bibliografia

• Andersen H. (1980): Molecular dynamics simulation at constant pressureandor temperature. - J. Chem. Phys., Vol. 72, No. 4, pp. 2384-2390
• Cleland A. (2003): Foudations of Nanomechanics. - Berlin: Springer.
• 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.
• Heermann D. (1997): Foundations of Computer Simulations in Physics. -Warsaw: WNT (in Polish).
• Nalva H.S. (Ed.) (2000): Handbook of Nanostructured Materials and Nanotechnology, Vols. 1-5. - Academic Press.
• Ortiz M. and Phillips R. (1999): Nanomechanics of defects in solids.- Adv. Appl. Mech., Vol. 36, pp. 1-79.
• Parrinello M. and Rahman A. (1980): Crystal structure and pair potentials: A molecular dynamics study. - Phys. Rev. Letters, Vol. 45, No. 14, p. 1196.
• Ray J. (1983): Molecular dynamics equations of motion for system varying in shape and size. - J. Chem. Phys., Vol. 79, No. 10.
• Ribarsky M. and Landman U. (1988): Dynamical simulation of stress, strain and finite deformations. - Phys. Rev. B, Vol. 38, No. 14, pp. 9522-95370.
• Singer I. and Pollock H. (Eds). (1992): Fundamentals of Friction. - Dordrecht: Kluwer.
• 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.
• Szefer G. (2000): Foundations of nanomechanics of materials.- Proc. 19-th Symp. Exp. Mech. Solids, Jachranka, Poland, (in Polish).
• Szefer G. (2003): Molecular stress analysis in nanostructural materials. - Proc. Conf. Computer Meth. Mech., Gliwice, Poland, (in Polish).