Robust Quantum-Based Interatomic Potentials for Multiscale Modeling in Transition Metals

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First-principles generalized pseudopotential theory (GPT) provides a fundamental basis for transferable multi-ion interatomic potentials in transition metals and alloys within density-functional quantum mechanics. In the central bcc metals, where multi-ion angular forces are important to materials properties, simplified model GPT or MGPT potentials have been developed based on canonical d bands to allow analytic forms and large-scale atomistic simulations. Robust, advanced-generation MGPT potentials have now been obtained for Ta and Mo and successfully applied to a wide range of structural, thermodynamic, defect and mechanical properties at both ambient and extreme conditions. Selected applications to multiscale modeling discussed here include dislocation ... continued below

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Moriarty, J A; Benedict, L X; Glosli, J N; Hood, R Q; Orlikowski, D A; Patel, M V et al. September 27, 2005.

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First-principles generalized pseudopotential theory (GPT) provides a fundamental basis for transferable multi-ion interatomic potentials in transition metals and alloys within density-functional quantum mechanics. In the central bcc metals, where multi-ion angular forces are important to materials properties, simplified model GPT or MGPT potentials have been developed based on canonical d bands to allow analytic forms and large-scale atomistic simulations. Robust, advanced-generation MGPT potentials have now been obtained for Ta and Mo and successfully applied to a wide range of structural, thermodynamic, defect and mechanical properties at both ambient and extreme conditions. Selected applications to multiscale modeling discussed here include dislocation core structure and mobility, atomistically informed dislocation dynamics simulations of plasticity, and thermoelasticity and high-pressure strength modeling. Recent algorithm improvements have provided a more general matrix representation of MGPT beyond canonical bands, allowing improved accuracy and extension to f-electron actinide metals, an order of magnitude increase in computational speed for dynamic simulations, and the development of temperature-dependent potentials.

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PDF-file: 17 pages; size: 0 Kbytes

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  • Journal Name: Journal of Materials Research; Journal Volume: 21; Journal Issue: 3

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  • Report No.: UCRL-JRNL-215739
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 885146
  • Archival Resource Key: ark:/67531/metadc891628

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  • September 27, 2005

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  • Sept. 23, 2016, 2:42 p.m.

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  • Dec. 8, 2016, 9:18 p.m.

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Moriarty, J A; Benedict, L X; Glosli, J N; Hood, R Q; Orlikowski, D A; Patel, M V et al. Robust Quantum-Based Interatomic Potentials for Multiscale Modeling in Transition Metals, article, September 27, 2005; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc891628/: accessed November 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.