Molecular modelling of stresses and deformations in nanostructured materials

Gwidon Szefer

International Journal of Applied Mathematics and Computer Science (2004)

  • Volume: 14, Issue: 4, page 541-548
  • ISSN: 1641-876X

Abstract

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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 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.

How to cite

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Szefer, Gwidon. "Molecular modelling of stresses and deformations in nanostructured materials." International Journal of Applied Mathematics and Computer Science 14.4 (2004): 541-548. <http://eudml.org/doc/207718>.

@article{Szefer2004,
abstract = {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.},
author = {Szefer, Gwidon},
journal = {International Journal of Applied Mathematics and Computer Science},
keywords = {nanostructured materials; molecular modelling; deformation and stress analysis},
language = {eng},
number = {4},
pages = {541-548},
title = {Molecular modelling of stresses and deformations in nanostructured materials},
url = {http://eudml.org/doc/207718},
volume = {14},
year = {2004},
}

TY - JOUR
AU - Szefer, Gwidon
TI - Molecular modelling of stresses and deformations in nanostructured materials
JO - International Journal of Applied Mathematics and Computer Science
PY - 2004
VL - 14
IS - 4
SP - 541
EP - 548
AB - 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.
LA - eng
KW - nanostructured materials; molecular modelling; deformation and stress analysis
UR - http://eudml.org/doc/207718
ER -

References

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  2. Cleland A. (2003): Foudations of Nanomechanics. - Berlin: Springer. 
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  4. Heermann D. (1997): Foundations of Computer Simulations in Physics. -Warsaw: WNT (in Polish). Zbl24.0080.05
  5. Nalva H.S. (Ed.) (2000): Handbook of Nanostructured Materials and Nanotechnology, Vols. 1-5. - Academic Press. 
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  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). 

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