Numerical Simulation of Residual Stresses at the Grain and Sub-Grain Length Scale Using Atomistic Modeling


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For modeling the deformation and the heat treatment related change of micro structural material properties, a crystal structure with several grains is analyzed using the molecular dynamics simulation. The generated atom arrangement has been equilibrated, sheared and tempered, and the resulting microstructures and stresses as well as their changes are presented. The shearing of the multiple grain model into the region of plastic deformation caused a significant change in its microstructure and introduced additional stress. On applying the heat treatment simulation, it was possible to show thermally induced relaxation processes in a microstructure using MD.



Materials Science Forum (Volumes 524-525)

Edited by:

W. Reimers and S. Quander




R. Rentsch and E. Brinksmeier, "Numerical Simulation of Residual Stresses at the Grain and Sub-Grain Length Scale Using Atomistic Modeling", Materials Science Forum, Vols. 524-525, pp. 517-522, 2006

Online since:

September 2006




[1] S. Yip, D. Wolf, Atomistic Concepts for Simulation of Grain Boundary Fracture, Materials Science Forum, Vol. 46 (1989), 77-168.


[2] P.V. Makarov, S. Schmauder, et. al, Simulation of elastic-plastic deformation and fracture of materials at micro-, meso- and macrolevels, Theo. and Applied Fracture Mech. 37(2001), pp.183-244.


[3] A.F. Voter, A method for accelerating the molecular-dynamics simulation of infrequent events, J. Chem. Phys. 106 (11), (1997), pp.4665-4677.


[4] F.F. Abraham, N. Bernstein, J.Q. Broughton, D. Hess, Dynamic Fracture of Silicon: Concurrent Simulation of Quantum Electrons, Classical Atoms, and the Continuum Solid, MRS Bulletin 25 (2000) 5, S. 27 - 32.


[5] W.G. Hoover, Computational Statistical Mechanics, Studies in Modern Thermodynamics 11, Elsevier Science Publ., Oxford-New York-Tokyo, (1991), 313 pages.

[6] D.C. Rappaport, The Art of Molecular Dynamics Simulation, Cambridge Univ. Press, Cambridge, UK, (1995).

[7] R. Rentsch, V. Vitek: Modeling of the dislocation formation at pores and inclusions under thermo-mechanical shear loads, MRS proceedings, Vol. 578, (2000), Boston, USA, 6 pages.


[8] M. Parrinello, A. Rahman: Polymorphic transition in single crystals: A new molecular dynamics method, J. Appl. Phys. 52, No 12 (1981), pp.7182-7190.


[9] G.J. Ackland, G. Tichy, V. Vitek, M.W. Finnis: Simple N-body Potentials for the Noble Metals and Nickel, Phil. Mag., A., Vol. 56, No 6 (1987), pp.735-756.


[10] I. Inasaki, H.K. Tönshoff, T.D. Howes: Abrasive Machining in the Future, Annals of the CIRP, Vol. 42/2 (1993), 10 pages.