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Atomistic Simulation of Sodium-Gadolinium Molybdate of Stoichiometric (Na1/2Gd1/2MoO4) and Cation-Deficient (Na2/7Gd4/7MoO4) Compositionsстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 12 июля 2017 г.
- Авторы: Dudnkova V.B., Zharikov E.V.
- Журнал: Physics of the Solid State
- Том: 59
- Номер: 5
- Год издания: 2017
- Издательство: Pleiades Publishing, Ltd
- Местоположение издательства: Road Town, United Kingdom
- Первая страница: 866
- Последняя страница: 877
- DOI: 10.1134/S1063783417050110
- Аннотация: Abstract— Crystals of sodium–gadolinium molybdates of two compositions: stoichiometric (Na1/2Gd1/2MoO4) and cation-deficient (Na2/7Gd4/7MoO4) composition in which 1/7 of the corresponding cation positions are not occupied are simulated by the method of interatomic potentials. For cation-deficient crystals, two kinds of cation position distribution are considered: the statistical distribution of sodium, gadolinium, and unoccupied cation positions in the I41/a structure and their partial ordering in the I space group. As a result of the simulation, structural characteristics of sodium–gadolinium molybdates agreeing well with the known experimental data are obtained. In addition, a number of important elastic and thermodynamic properties of these compounds are predicted. The results obtained in the partial-occupancy approximation and by constructing a 7 × 2 × 2 supercell are compared. The local structure of sodium–gadolinium molybdates are analyzed in detail. The influence of the deviation from the stoichiometry as well as cation ordering on the properties of these crystals is discussed.
- Добавил в систему: Дудникова Валентина Борисовна