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

top
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

top

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

top
  1. Andersen H. (1980): Molecular dynamics simulation at constant pressureandor temperature. - J. Chem. Phys., Vol. 72, No. 4, pp. 2384-2390 
  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). Zbl24.0080.05
  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). 

NotesEmbed ?

top

You must be logged in to post comments.

To embed these notes on your page include the following JavaScript code on your page where you want the notes to appear.

Only the controls for the widget will be shown in your chosen language. Notes will be shown in their authored language.

Tells the widget how many notes to show per page. You can cycle through additional notes using the next and previous controls.

    
                

                
Note: Best practice suggests putting the JavaScript code just before the closing </body> tag.