Atomistic simulations for multiscale modeling in bcc metal

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Quantum-based atomistic simulations are being used to study fundamental deformation and defect properties relevant to the multiscale modeling of plasticity in bcc metals at both ambient and extreme conditions. Ab initio electronic-structure calculations on the elastic and ideal-strength properties of Ta and Mo help constrain and validate many-body interatomic potentials used to study grain boundaries and dislocations. The predicted C(capital Sigma)5 (310)[100] grain boundary structure for Mo has recently been confirmed in HREM measurements. The core structure, (small gamma) surfaces, Peierls stress, and kink-pair formation energies associated with the motion of a/2(111) screw dislocations in Ta and Mo have also ... continued below

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1023 Kilobytes pages

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Belak, J.; Moriarty, J.A.; Soderlind, P.; Xu, W.; Yang, L.H. & Zhu September 25, 1998.

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Quantum-based atomistic simulations are being used to study fundamental deformation and defect properties relevant to the multiscale modeling of plasticity in bcc metals at both ambient and extreme conditions. Ab initio electronic-structure calculations on the elastic and ideal-strength properties of Ta and Mo help constrain and validate many-body interatomic potentials used to study grain boundaries and dislocations. The predicted C(capital Sigma)5 (310)[100] grain boundary structure for Mo has recently been confirmed in HREM measurements. The core structure, (small gamma) surfaces, Peierls stress, and kink-pair formation energies associated with the motion of a/2(111) screw dislocations in Ta and Mo have also been calculated. Dislocation mobility and dislocation junction formation and breaking are currently under investigation.

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1023 Kilobytes pages

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  • Symposium on Multiscale Modeling of Deformation and Fracture, Pullman, WA (US), 09/28/1998--09/29/1998

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  • Report No.: UCRL-JC-132068
  • Report No.: DP0101031
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 2539
  • Archival Resource Key: ark:/67531/metadc673070

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  • September 25, 1998

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  • June 29, 2015, 9:42 p.m.

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  • May 6, 2016, 2:15 p.m.

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Belak, J.; Moriarty, J.A.; Soderlind, P.; Xu, W.; Yang, L.H. & Zhu. Atomistic simulations for multiscale modeling in bcc metal, article, September 25, 1998; California. (digital.library.unt.edu/ark:/67531/metadc673070/: accessed September 22, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.