CaMoO-=SUB=-4-=/SUB=--NaGd(MoO-=SUB=-4-=/SUB=-)-=SUB=-2-=/SUB=- Solid Solutions: simulation of properties and local structure by the method of interatomic potentials

نویسندگان

چکیده

Simulation of CaMoO 4 -NaGd(MoO ) 2 solid solutions by the method interatomic potentials is carried out. It shown that exist in entire range compositions and are close to ideal. Dependences on composition lattice parameters volume unit cell, density, bulk modulus, enthalpy, vibrational entropy heat capacity obtained. Temperature dependences constructed. Analysis local structure its changes depending Ca 1-x Na x/2 Gd MoO solution showed distances Gd-O average 2.62% less, Na-O 3.15% greater than Ca-O. In general, this leads an increase cell during formation compared . Keywords: simulation, molybdates, solutions, structure.

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ژورنال

عنوان ژورنال: Fizika tverdogo tela

سال: 2022

ISSN: ['0367-3294', '1726-7498']

DOI: https://doi.org/10.21883/pss.2022.11.54195.413