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

Published online by Cambridge University Press:  01 February 2011

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 CaliforniaLivermore, CA 94551-0808, U.S.A.
Lorin X. Benedict
Affiliation:
Lawrence Livermore National Laboratory, University of CaliforniaLivermore, CA 94551-0808, U.S.A.
James N. Glosli
Affiliation:
Lawrence Livermore National Laboratory, University of CaliforniaLivermore, CA 94551-0808, U.S.A.
Randolph Q. Hood
Affiliation:
Lawrence Livermore National Laboratory, University of CaliforniaLivermore, CA 94551-0808, U.S.A.
Daniel A. Orlikowski
Affiliation:
Lawrence Livermore National Laboratory, University of CaliforniaLivermore, CA 94551-0808, U.S.A.
Mehul V. Patel
Affiliation:
Lawrence Livermore National Laboratory, University of CaliforniaLivermore, CA 94551-0808, U.S.A.
Per Söderlind
Affiliation:
Lawrence Livermore National Laboratory, University of CaliforniaLivermore, CA 94551-0808, U.S.A.
Frederick H. Streitz
Affiliation:
Lawrence Livermore National Laboratory, University of CaliforniaLivermore, CA 94551-0808, U.S.A.
Meijie Tang
Affiliation:
Lawrence Livermore National Laboratory, University of CaliforniaLivermore, CA 94551-0808, U.S.A.
Lin H. Yang
Affiliation:
Lawrence Livermore National Laboratory, University of CaliforniaLivermore, CA 94551-0808, U.S.A.
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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 central bcc transition 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. 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 still-in-progress development of temperature-dependent potentials.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 882: Symposium EE – Linking Length Scales in the Mechanical Behavior of Materials , 2005 , EE4.7
Copyright
Copyright © Materials Research Society 2005

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