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Robust quantum-based interatomic potentials for multiscale modeling in transition metals

Published online by Cambridge University Press:  01 March 2006

John A. Moriarty ,
Lorin X. Benedict ,
James N. Glosli ,
Randolph Q. Hood ,
Daniel A. Orlikowski ,
Mehul V. Patel ,
Per Söderlind ,
Frederick H. Streitz ,
Meijie Tang  and
Lin H. Yang
John A. Moriarty*
Affiliation:
Lawrence Livermore National Laboratory, University of California, Livermore, California 94551-0808
Lorin X. Benedict
Affiliation:
Lawrence Livermore National Laboratory, University of California, Livermore, California 94551-0808
James N. Glosli
Affiliation:
Lawrence Livermore National Laboratory, University of California, Livermore, California 94551-0808
Randolph Q. Hood
Affiliation:
Lawrence Livermore National Laboratory, University of California, Livermore, California 94551-0808
Daniel A. Orlikowski
Affiliation:
Lawrence Livermore National Laboratory, University of California, Livermore, California 94551-0808
Mehul V. Patel
Affiliation:
Lawrence Livermore National Laboratory, University of California, Livermore, California 94551-0808
Per Söderlind
Affiliation:
Lawrence Livermore National Laboratory, University of California, Livermore, California 94551-0808
Frederick H. Streitz
Affiliation:
Lawrence Livermore National Laboratory, University of California, Livermore, California 94551-0808
Meijie Tang
Affiliation:
Lawrence Livermore National Laboratory, University of California, Livermore, California 94551-0808
Lin H. Yang
Affiliation:
Lawrence Livermore National Laboratory, University of California, Livermore, California 94551-0808
*
a) Address all correspondence to this author. e-mail: moriarty2@llnl.gov This paper was selected as the Outstanding Meeting Paper for the 2005 MRS Spring Meeting Symposium EE Proceedings, Vol. 882E.
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Abstract

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 body-centered cubic (bcc) metals, where multi-ion angular forces are important to materials properties, simplified model GPT (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.

Keywords

DislocationsRapid solidificationSimulation
Type
Outstanding Meeting Papers
Information
Journal of Materials Research , Volume 21 , Issue 3 , March 2006 , pp. 563 - 573
Copyright
Copyright © Materials Research Society 2006

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