First principles force field for metallic tantalum
نویسندگان
چکیده
منابع مشابه
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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S. Taioli,1 C. Cazorla,2,3 M. J. Gillan,2,3 and D. Alfè1,2,3 1Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom 2Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom 3London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT, United Kingdom Received 2 Fe...
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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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First principles total energy calculations were performed in order to determine oxygen vacancy migration energies in Ta2O5 . A simplified version of the crystalline orthorhombic phase of Ta2O5 was used in this study. O vacancies in the chosen model of Ta2O5 can be broadly classified into ‘cap’ and ‘in-plane’ sites based on their location in the lattice. The cap type of vacancies display the lar...
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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