Thermodynamic analysis of the Zr–Be system using thermochemical properties based on ab initio calculations

Thermodynamic analysis of the filling fr

Thermodynamic analysis of the filling fraction limits for impurities in CoSb3 based on ab initio calculations

✍ X. Shi; W. Zhang; L.D. Chen; J. Yang; C. Uher 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 321 KB

The thermodynamic stabilities of alkaline earth (Ca, Sr and Ba), and rare earth (La, Ce and Yb), filled CoSb 3 skutterudites have been studied using a plane-wave density functional method. By combining the formation energy of inserting an impurity into the intrinsic void of CoSb 3 and that of second