Welcome to the new version of CaltechAUTHORS. Login is currently restricted to library staff. If you notice any issues, please email coda@library.caltech.edu
Published May 2001 | Submitted
Journal Article Open

A multiscale approach for modeling crystalline solids


In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the direct atomistic determination of fundamental material properties. These properties are computed using a many body Force Field derived from ab initio quantum-mechanical calculations. This approach is exercised to describe the mechanical response of high-purity Tantalum single crystals, including the effect of temperature and strain-rate on the hardening rate. The resulting atomistically informed model is found to capture salient features of the behavior of these crystals such as: the dependence of the initial yield point on temperature and strain rate; the presence of a marked stage I of easy glide, specially at low temperatures and high strain rates; the sharp onset of stage II hardening and its tendency to shift towards lower strains, and eventually disappear, as the temperature increases or the strain rate decreases; the parabolic stage II hardening at low strain rates or high temperatures; the stage II softening at high strain rates or low temperatures; the trend towards saturation at high strains; the temperature and strain-rate dependence of the saturation stress; and the orientation dependence of the hardening rate.

Additional Information

© Kluwer Academic Publishers 2001. Received 1 March 2001; Accepted 3 September 2001. The support of the DOE through Caltech's ASCI Center for the Simulation of the Dynamic Response of Materials is gratefully acknowledged. LS also wishes to acknowledge support from the Belgian National Fund for Scientific Research (FNRS). This revised version was published online in June 2006 with corrections to the Cover Date.

Attached Files

Submitted - 0104381.pdf


Files (584.4 kB)
Name Size Download all
584.4 kB Preview Download

Additional details

August 21, 2023
October 17, 2023