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)2O3, spinel–magnesiochromite Mg(Al,Cr)2O4, chrysoberyl–mariinskite Be(Al,Сr)2O4, grossular–uvarovite Ca3(Al,Cr)2[SiO4]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 CrO6 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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
