14:30 〜 14:45
▲ [12p-B408-5] Progress in establishing QMC-CALPHAD framework
キーワード：CALPHAD, DFT, QMC
The Nd-Fe-B system has generated high interest within both academic and industrial fields
due to its application as a base alloy for strong permanent magnetic materials, specifically
the ternary Nd$_2$Fe$_{14}$B compound. The computational method CALPHAD has been regularly used to assess the phase diagrams of various systems, with Nd-Fe-B ternary phase diagrams having been studied in multiple past works. We incorporate ab initio methods in order to create a framework to reliably investigate phase diagrams of various systems, taking the Nd-Fe-B system as an example. We present our work with the Nd-B binary system using DFT-CALPHAD framework with Hubbard U corrections, as well as our investigation into establishing QMC-CALPHAD framework as a more reliable ab initio investigation technique for strongly correlated systems.
due to its application as a base alloy for strong permanent magnetic materials, specifically
the ternary Nd$_2$Fe$_{14}$B compound. The computational method CALPHAD has been regularly used to assess the phase diagrams of various systems, with Nd-Fe-B ternary phase diagrams having been studied in multiple past works. We incorporate ab initio methods in order to create a framework to reliably investigate phase diagrams of various systems, taking the Nd-Fe-B system as an example. We present our work with the Nd-B binary system using DFT-CALPHAD framework with Hubbard U corrections, as well as our investigation into establishing QMC-CALPHAD framework as a more reliable ab initio investigation technique for strongly correlated systems.