Atomistic simulation of plasticity and fracture of crystalline and polycrystalline metals under high strain rate

GE Norman and AY Kuksin and VV Stegailov and AV Yanilkin, SHOCK COMPRESSION OF CONDENSED MATTER - 2007, PTS 1 AND 2, 955, 329-334 (2007).

We consider modeling and simulation of dynamic atomistic phenomena and processes in condensed matter under high strain rate: intensive shock compression and release, uniaxial and hydrostatic stretching. An attempt is done to draft out the atomistic theory of the phenomena. The basic concepts for the theory are the multiscale approach, the analysis of thermodynamic paths of relaxation on phase diagrams, the explicit utilization of the stochastic features of the MD method. A number of "elementary processes" (cavitation of voids at negative pressures, voids growth, dislocation formation and motion, phase transformations, etc.) are briefly considered for both single and nanocrystals. A theoretical MD based multiscale approach is presented for the spall process which could be used to extend the NO results to the larger spatial and temporal scales. Examples are presented for Al, Cu and Fe. The EAM potentials are deployed. Comparisons with the experimental data available are given. A hierarchy of dynamic and stochastic processes is discussed.

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