The results of quantum-chemical calculations of the intracrystalline potential relief profile in a nanolattices of a superionic LaF3 crystal containing 1200 ions, measuring 3.5×2.0×2.2 nm, respectively along the crystallographic axes X, Y, and Z are calculated. Using the software package MORAS 2016, the profile of the potential relief in the central part of nanocell with an elementary disordering event in the most fusible sublattice of the ions F1. It is established that in the dielectric phase the effective value of the barrier Em preventing the motion of F1 is 0.37 eV, in the superionic state the barrier decreases to 0.15 eV. The value of disordering the activation energy Ea of the ion sublattice F1 in the dielectric state is 0.16 eV and 0.04 eV for the superionic phase. The potential relief profiles are calculated on the XY and XZ face surfaces as the ion F1 moves in the direction of the crystallographic X axis in the dielectric state of the crystal. The activation barriers obtained for this case are 1.5−2 two times smaller than the barriers in the central part of the LaF3 nanolattices.
| Mualliflar | Криворотов, В.Ф., Мирзаев, С.З., Нуждов, Г.С. |
|---|---|
| Jurnal | O‘zbekiston fizika jurnali |
| Nashr sanasi | 2018-03-21 |
| Jild | 20 |
| Son | 2 |
| Betlar | 80-89 |
| Til | Rus |
| DOI | 10.52304/.v20i2.32 |
DOI: 10.52304/.v20i2.32 · Maqolaning asl sahifasi
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