NDLI: Local structure of solid solutions from the computer simulation results and experimental data

Content Provider	Springer Nature Link
Author	Urusov, V. S. Eremin, N. N.
Copyright Year	2015
Abstract	The possibilities of studying the local structure in isomorphic systems by methods based on the minimization of the interatomic interaction energy are considered in the work. The original procedure for the theoretical analysis of the local structure, which the authors have been developing for a number of years and have implemented in four computer programs, is discussed in detail. The practical implementation of this procedure is exemplified by the following solid substitution solutions: halite–sylvin (Na,K)Cl, corundum–eskolaite (Al,Cr)$_{2}$O$_{3}$, spinel–magnesiochromite Mg(Al,Cr)$_{2}$O$_{4}$, chrysoberyl–mariinskite Be(Al,Сr)$_{2}$O$_{4}$, grossular–uvarovite Ca$_{3}$(Al,Cr)$_{2}$[SiO$_{4}$]$_{3}$. Calculations are performed on a SKIF MGU Chebyshev supercomputer for supercells containing several thousands of atoms. The performed analysis of the behavior of changes in the geometric characteristics of CrO$_{6}$ octahedra in various isomorphic systems makes it possible to reveal the main reasons affecting the alteration of the relaxation parameter. It is found that the key factor is the size of the common structural unit of an isomorphic mixture. Thus, the behavior of the relaxation parameter obeys the isomorphism assistance rule.
Starting Page	737
Ending Page	751
Page Count	15
File Format	PDF
ISSN	00224766
Journal	Journal of Structural Chemistry
Volume Number	56
Issue Number	4
e-ISSN	15738779
Language	English
Publisher	Pleiades Publishing
Publisher Date	2015-09-27
Publisher Place	Moscow
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	atomistic computer simulation solid substitution solutions local structure relaxation parameter site compliance interatomic distances polyhedral volumes Inorganic Chemistry Physical Chemistry Atomic, Molecular, Optical and Plasma Physics Atomic/Molecular Structure and Spectra Solid State Physics
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Physical and Theoretical Chemistry Inorganic Chemistry

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