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Ordering in V-O and V-N solid solutions: Computer simulation
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.
2014 (English)In: Bulletin of the Russian Academy of Sciences: Physics, ISSN 1062-8738, Vol. 78, no 10, 1030-1034 p.Article in journal (Refereed) Published
Abstract [en]

The atomic structures of interstitial solid solutions O and N in V at relatively low concentrations O(N)/V = 1/16 or 1/8 are calculated using the Monte Carlo method. A combined model of long-range interaction between interstitial atoms is employed. The first 12 shells contain ab initio energies and the energies in shells 13–18 are calculated on the basis of a phenomenological model of deformation interaction. The ordered solid solutions are long-period structures with body-centered tetragonal crystal lattices and tetragonality c/a < 1.

Place, publisher, year, edition, pages
2014. Vol. 78, no 10, 1030-1034 p.
Keyword [en]
Computer simulation, Crystal atomic structure, Monte Carlo methods, Deformation interactions, Interstitial atoms, Long range interactions, Long-period structure, Low concentrations, Ordered solid solutions, Phenomenological modeling, Tetragonal crystals
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Identifiers
URN: urn:nbn:se:kth:diva-161698DOI: 10.3103/S1062873814100050Scopus ID: 2-s2.0-84910150988OAI: oai:DiVA.org:kth-161698DiVA: diva2:795408
Note

QC 20150316

Available from: 2015-03-16 Created: 2015-03-13 Last updated: 2015-03-16Bibliographically approved

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