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Title: Simulation of Simple and Complex Gadolinium Molybdates by the Interatomic Potential Method

Abstract

Crystals of ferroelectric‒ferroelastic gadolinium molybdate Gd{sub 2}(MoO{sub 4}){sub 3}, calcium molybdate CaMoO{sub 4}, and double sodium‒gadolinium molybdates of stoichiometric (Na{sub 1/2}Gd{sub 1/2}MoO{sub 4}) and cationdeficient (Na{sub 2/7}Gd{sub 4/7}MoO{sub 4}) compositions, which are used to design solid-state lasers, phosphors, and white LEDs, have been simulated by the interatomic potential method. Their structural, mechanical, and thermodynamic properties are calculated using a unified system of interatomic potentials and effective ion charges, which demonstrated transferability and made it possible not only to describe the existing experimental data but also to predict some important physical and thermodynamic properties of molybdate crystals. The influence of the deviation from stoichiometry and partial ordering of cations on sites in nonstoichiometric crystals on the properties and local structure of sodium‒gadolinium molybdates is discussed.

Authors:
 [1];  [2]
  1. Lomonosov Moscow State University (Russian Federation)
  2. Russian Academy of Sciences, Prokhorov General Physics Institute (Russian Federation)
Publication Date:
OSTI Identifier:
22758268
Resource Type:
Journal Article
Journal Name:
Crystallography Reports
Additional Journal Information:
Journal Volume: 63; Journal Issue: 2; Other Information: Copyright (c) 2018 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1063-7745
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CALCIUM COMPOUNDS; CATIONS; CRYSTALS; FERROELECTRIC MATERIALS; GADOLINIUM; INTERATOMIC FORCES; MOLYBDATES; PHOSPHORS; SIMULATION; SODIUM COMPOUNDS; SOLID STATE LASERS; STOICHIOMETRY; THERMODYNAMIC PROPERTIES; THERMODYNAMICS

Citation Formats

Dudnikova, V. B., E-mail: VDudnikova@hotmail.com, and Zharikov, E. V. Simulation of Simple and Complex Gadolinium Molybdates by the Interatomic Potential Method. United States: N. p., 2018. Web. doi:10.1134/S1063774518020050.
Dudnikova, V. B., E-mail: VDudnikova@hotmail.com, & Zharikov, E. V. Simulation of Simple and Complex Gadolinium Molybdates by the Interatomic Potential Method. United States. doi:10.1134/S1063774518020050.
Dudnikova, V. B., E-mail: VDudnikova@hotmail.com, and Zharikov, E. V. Thu . "Simulation of Simple and Complex Gadolinium Molybdates by the Interatomic Potential Method". United States. doi:10.1134/S1063774518020050.
@article{osti_22758268,
title = {Simulation of Simple and Complex Gadolinium Molybdates by the Interatomic Potential Method},
author = {Dudnikova, V. B., E-mail: VDudnikova@hotmail.com and Zharikov, E. V.},
abstractNote = {Crystals of ferroelectric‒ferroelastic gadolinium molybdate Gd{sub 2}(MoO{sub 4}){sub 3}, calcium molybdate CaMoO{sub 4}, and double sodium‒gadolinium molybdates of stoichiometric (Na{sub 1/2}Gd{sub 1/2}MoO{sub 4}) and cationdeficient (Na{sub 2/7}Gd{sub 4/7}MoO{sub 4}) compositions, which are used to design solid-state lasers, phosphors, and white LEDs, have been simulated by the interatomic potential method. Their structural, mechanical, and thermodynamic properties are calculated using a unified system of interatomic potentials and effective ion charges, which demonstrated transferability and made it possible not only to describe the existing experimental data but also to predict some important physical and thermodynamic properties of molybdate crystals. The influence of the deviation from stoichiometry and partial ordering of cations on sites in nonstoichiometric crystals on the properties and local structure of sodium‒gadolinium molybdates is discussed.},
doi = {10.1134/S1063774518020050},
journal = {Crystallography Reports},
issn = {1063-7745},
number = 2,
volume = 63,
place = {United States},
year = {2018},
month = {3}
}