Abstract
A series of lattice inversion pair potentials are used to evaluate the phase stability and site preference of ZrT12−xMx (T=Co, Fe; M=Al, Ga; x=6.0, 6.5, 7.0) compounds. The calculated preferential occupation site of the M atom is found to be the 8i site, which is in good agreement with experimental results. And the calculated lattice constants coincide quite well with experimental values. Further, the energy DOS of the relaxed structures are calculated and the variation in Curie temperature is explained qualitatively by the spin-fluctuation theory. Meanwhile, the phonon densities of states and Debye temperature are evaluated for the ZrT12−xMx compounds.
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.
