${\it Ab\ initio}$ thermodynamic properties of certain compounds in Nd-Fe-B system
Abstract
In this work, we report the results of \emph{ab initio} calculations of thermochemical properties of several compounds in the Fe-Nd, B-Nd and B-Fe-Nd systems. We have performed DFT+U calculations to compute the enthalpy of formation of the compounds NdB, NdB, NdB, NdFe and NdFeB. It was found that the values obtained with an effective Hubbard correction have better agreement with the experimental data. We have also computed the vibrational contribution to the heat capacity () of the compounds as a function of temperature was computed using the quasharmonic approximation. For most of the compounds these properties have not been experimentally determined until now. Hence, the computed \emph{ab initio} thermodynamic properties will serve as useful input for the Gibbs energy model parameter assessment using the CALPHAD method.
Keywords
Cite
@article{arxiv.1811.06744,
title = {${\it Ab\ initio}$ thermodynamic properties of certain compounds in Nd-Fe-B system},
author = {Adie Tri Hanindriyo and Soumya Sridar and K. C. Hari Kumar and Kenta Hongo and Ryo Maezono},
journal= {arXiv preprint arXiv:1811.06744},
year = {2020}
}