|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Computational Design of Materials
||Thermodynamic Properties of Cu–Pb–F Ternary System
||Satoshi Iikubo, Shoya Kawano, Kumiko Yamamoto, Yuya Suzuki, Kenji Hirata, Hideyuki Harada
|On-Site Speaker (Planned)
A thermodynamic analysis of the Cu-Pb-F ternary system was performed by incorporating first-principles calculations into the CALPHAD method. To evaluate the Gibbs energy, the phonon calculation was applied for some fluolides of the binary and ternary compounds. In addition, the cluster variation methods was used for the solid solution phases in the (Cu,Pb)F FCC phases.
The Gibbs energy curve of (Cu,Pb) FCC phase is found to be convex upward. This is characteristic of an phase decomposition, attributed to the repulsive interaction between Cu and Pb in FCC lattice. Furthermore, (Cu,Pb)F FCC phase was also confirmed to show the phase separation behavior, derived by the very high stability of the PbF2 binary compound. The reported crystal structure of CuPb2F6, which can be considered as a metastable phase in terms of calculated Gibbs energy, is related to the (Cu,Pb)F FCC structure. The phase stability of these phases is discussed.
||Planned: Supplemental Proceedings volume