[P] P166~P176 Computational Science

[P166] Formation Energy Evaluation of Sm-Based Magnet Compounds by Systematic Comparison of First-Principles Calculations with Experimental and Thermodynamic Data

○Masato Suga¹, Masanori Enoki¹, Yongpeng Tang¹ (1. Shimane University)

Keywords:

First-principles calculation,Formation energy,Intermetallic compounds,CALFHAD,4f electrons

Formation energies of Sm–Co intermetallic compounds were evaluated using GGA-PBE calculations and compared with experimental and TDB values. A systematic overestimation of ~+0.3 eV/Sm was found, attributed to Sm 4f electron errors. Correcting this offset improves agreement with reference data.