Quantum-based Atomistic Simulation of Transition Metals

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First-principles generalized pseudopotential theory (GPT) provides a fundamental basis for transferable multi-ion interatomic potentials in d-electron transition metals within density-functional quantum mechanics. In mid-period bcc metals, where multi-ion angular forces are important to structural 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 of pressure and temperature. Recent algorithm improvements have also led to ... continued below

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8 p. (0.2 MB)

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Moriarty, J A; Benedict, L X; Glosli, J N; Hood, R Q; Orlikowski, D A; Patel, M V et al. August 29, 2005.

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First-principles generalized pseudopotential theory (GPT) provides a fundamental basis for transferable multi-ion interatomic potentials in d-electron transition metals within density-functional quantum mechanics. In mid-period bcc metals, where multi-ion angular forces are important to structural 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 of pressure and temperature. Recent algorithm improvements have also led to a more general matrix representation of MGPT beyond canonical bands allowing increased accuracy and extension to f-electron actinide metals, an order of magnitude increase in computational speed, and the current development of temperature-dependent potentials.

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8 p. (0.2 MB)

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PDF-file: 8 pages; size: 0.2 Mbytes

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  • Presented at: APS Conference on Shock Compression of Condensed Matter, Baltimore, MD, United States, Jul 31 - Aug 05, 2005

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  • Report No.: UCRL-PROC-214921
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 917887
  • Archival Resource Key: ark:/67531/metadc887222

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  • August 29, 2005

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  • Sept. 22, 2016, 2:13 a.m.

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  • April 17, 2017, 2:06 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. Quantum-based Atomistic Simulation of Transition Metals, article, August 29, 2005; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc887222/: accessed October 18, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.