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A Multiscale Approach for Modeling Crystalline Solids

Cuitiño, A. M. and Stainier, L. and Wang, G. and Strachan, A. and Çağin, T. and Goddard, W. A., III and Ortiz, M. (2001) A Multiscale Approach for Modeling Crystalline Solids. ASCI Technical Report, ASCI-TR143. . (Unpublished)

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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.

Item Type:Report or Paper (Technical Report)
Related URLs:
URLURL TypeDescription ItemJournal Article
Cuitiño, A. M.0000-0002-5180-9147
Stainier, L.0000-0001-6719-6616
Wang, G.0000-0001-8249-4101
Strachan, A.0000-0002-4174-9750
Çağin, T.0000-0002-3665-0932
Goddard, W. A., III0000-0003-0097-5716
Ortiz, M.0000-0001-5877-4824
Additional Information: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). The facilities of the MSC are also supported by grants from NSF (MRI CHE 99), ARO (MURI), ARO (DURIP), NASA, Kellogg, Dow Chemical, Seiko Epson, Avery Dennison, Chevron Corp., Asahi Chemical, 3M, GM, and Beckman Institute.
Group:Accelerated Strategic Computing Initiative, GALCIT
Funding AgencyGrant Number
Department of Energy (DOE)UNSPECIFIED
Fonds National de la Recherche Scientifique (FNRS)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Dow Chemical CompanyUNSPECIFIED
Chevron CorporationUNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Series Name:ASCI Technical Report
Issue or Number:ASCI-TR143
Record Number:CaltechAUTHORS:20230210-354927000.2
Persistent URL:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:119215
Deposited By: George Porter
Deposited On:11 Feb 2023 02:37
Last Modified:11 Feb 2023 02:37

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