Abstract
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.
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Original Russian Text © M.S. Blanter, V.V. Dmitriev, A.V. Ruban, 2014, published in Izvestiya Rossiiskoi Akademii Nauk. Seriya Fizicheskaya, 2014, Vol. 78, No. 10, pp. 1282–1286.
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Blanter, M.S., Dmitriev, V.V. & Ruban, A.V. Ordering in V-O and V-N solid solutions: Computer simulation. Bull. Russ. Acad. Sci. Phys. 78, 1030–1034 (2014). https://doi.org/10.3103/S1062873814100050
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DOI: https://doi.org/10.3103/S1062873814100050