A multiscale approach for modeling crystalline solids

  • Alberto M. Cuitiño
  • Laurent Stainier
  • Guofeng Wang
  • Alejandro Strachan
  • Tahir Çağin
  • William A. GoddardIII
  • Michael Ortiz


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.

Crystalline Modeling Multiscale approach 


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Copyright information

© Kluwer Academic Publishers 2001

Authors and Affiliations

  • Alberto M. Cuitiño
    • 1
  • Laurent Stainier
    • 2
  • Guofeng Wang
    • 3
  • Alejandro Strachan
    • 3
  • Tahir Çağin
    • 3
  • William A. GoddardIII
    • 3
  • Michael Ortiz
    • 4
  1. 1.Department of Mechanical and Aerospace EngineeringRutgers UniversityU.S.A
  2. 2.Laboratoire de Techniques Aéronautiques et SpatialesUniversity of LiègeBelgium
  3. 3.Materials and Process Simulation Center, Beckman Institute (139-74)California Institute of TechnologyU.S.A
  4. 4.Graduate Aeronautical LaboratoriesCalifornia Institute of TechnologyU.S.A

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