First-Principle and Experimental Study of a Gadolinium-Praseodymium-Cobalt Pseudobinary Intermetallic Compound

Abstract

First-principles methods were used to determine the magnetic state of a simulated cobalt-based binary alloy (Gd,Pr)Co17 along with its corresponding lattice parameters and density. The resulting composition was fabricated using two methods arc-melting and induction-melting and compared with the calculated values. The induction-melted samples showed greater homogeneity and successfully produced the R2Co17 structure. Calculated values qualitatively predict ferromagnetic behavior and lattice parameters to be within a low percent. The development of magnetic alloys with the assistance of computational methods promises faster development of new functional materials.