Interaction of interstitial nitrogen atoms in Nb: Ab initio calculations |
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| Authors: | V. V. Dmitriev M. S. Blanter A. V. Ruban |
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| Affiliation: | 1.Moscow State University of Instrumental Engineering and Information Science,Moscow,Russia;2.Applied Material Physics, Department of Materials Science and Engineering,Royal Institute of Technology,Stockholm,Sweden |
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| Abstract: | ![]()
Ab initio calculations of pair nitrogen interstitials interaction in the first 12 coordination shells of a Nb crystal lattice are performed using the Vienna ab initio simulation package (VASP), and chemical and strain-induced contributions are analyzed. It is shown that rapidly decreasing chemical repulsion prevails in the nearest coordination shells, whereas strain-induced (elastic) interaction makes the main contribution in more distant shells. |
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