CaMoO4−NaGd(MoO4)2 Solid Solutions: simulation of properties and local structure by the method of interatomic potentials

Авторы: Dudnikova V.B., Antonov D.I., Zharikov E.V., Eremin N.N.
Журнал: Physics of the Solid State
Том: 64
Номер: 11
Год издания: 2022
Издательство: Pleiades Publishing, Ltd
Местоположение издательства: Road Town, United Kingdom
Первая страница: 1769
Последняя страница: 1778
Номер статьи: 54231
DOI: 10.21883/PSS.2022.11.54195.413
Аннотация: Simulation of CaMoO4−NaGd(MoO4)2 solid solutions by the method of interatomic potentials is carried out.It is shown that solid solutions exist in the entire range of compositions and are close to ideal. Dependences onthe composition of the lattice parameters and volume of the unit cell, density, bulk modulus, enthalpy, vibrationalentropy and heat capacity are obtained. Temperature dependences of heat capacity and vibrational entropy areconstructed.Analysis of the local structure and its changes depending on the composition of the Ca1−xNax/2Gdx/2MoO4 solidsolution showed that in solid solution the interatomic distances of Gd−O are on average 2.62% less, and Na−Ois 3.15% greater than the distances of Ca−O. In general, this leads to an increase in the lattice parameters andvolume of the unit cell during the formation of Ca1−xNax/2Gdx/2MoO4 solid solutions compared to CaMoO4.
Добавил в систему: Дудникова Валентина Борисовна

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