| Autor: |
Hanindriyo, Adie Tri, Sridar, Soumya, Kumar, K. C. Hari, Hongo, Kenta, Maezono, Ryo |
| Rok vydání: |
2018 |
| Předmět: |
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| Zdroj: |
Comp. Mater. Sci. 180, 109696 (2020/IF=2.644) |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1016/j.commatsci.2020.109696 |
| Popis: |
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$_6$, NdB$_4$, Nd$_2$B$_5$, Nd$_2$Fe$_{17}$ and Nd$_5$Fe$_2$B$_6$. It was found that the values obtained with an effective Hubbard $U$ correction have better agreement with the experimental data. We have also computed the vibrational contribution to the heat capacity ($C_p$) 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. |
| Databáze: |
arXiv |
| Externí odkaz: |
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