|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Alloys and Compounds for Thermoelectric and Solar Cell Applications VI
||Effect of Oxygen on the Doping Mechanisms of Thermoelectric Materials via Ab Initio Simulations: Application to ZnSb and NiTiSn.
||Philippe Jund, Alexandre Berche
|On-Site Speaker (Planned)
Oxidation of phases such as NiTiSn or ZnSb is critical for understanding the mechanisms involved during the synthesis and may also have an influence on the thermoelectric properties of these materials. Indeed, oxygen may dope a phase or generate secondary oxide phases which may improve or decrease the figure of merit of the sample. In this study, an ab initio method is used to predict the behavior of NiTiSn and ZnSb in the presence of oxygen and dopants. For that, the thermodynamic database containing enthalpies of formation of the different intermediate phases is calculated. This base will allow us to predict multiphased regions as a function of the composition of an alloy. Using this methodology, thermodynamics can predict if oxygen will enter the structure or if a multiphased alloy is thermodynamically more favorable permitting thus to anticipate the doping effect of a second chemical species like Tellurium in ZnSb.
||Planned: Supplemental Proceedings volume