First principles force field for metallic tantalum

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First principles force field for metallic tantalum

We develop a many-body force field (FF) for tantalum based on extensive ab initio quantum mechanical (QM) calculations and illustrate its application with molecular dynamics (MD). As input data to the FF we use ab initio methods (LAPW-GGA) to calculate: (i) the zero temperature equation of state (EOS) of Ta for bcc, fcc, and hcp crystal structures for pressures up to ∼500 GPa, and (ii) elastic ...

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First principles study of oxygen vacancy defects in tantalum pentoxide

First principles total energy calculations were performed to characterize oxygen vacancy defects in tantalum pentoxide (Ta2O5). A simplified version of the crystalline orthorhombic phase of Ta2O5 was used in this study. Results indicate that O vacancies in Ta2O5 can be broadly classified based on their location in the lattice. One type of vacancy that occupies the ‘‘in-plane’’ sites displays de...

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ژورنال

عنوان ژورنال: Modelling and Simulation in Materials Science and Engineering

سال: 2004

ISSN: 0965-0393,1361-651X

DOI: 10.1088/0965-0393/12/4/s10