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Structural stability of the D8m- Ti5Sn2Si compound
Journal article   Peer reviewed

Structural stability of the D8m- Ti5Sn2Si compound

Catherine Colinet and Jean-Claude Tedenac
Calphad, Vol.35(4), pp.643-647
2011

Abstract

Structure Stability Ti5Sn2Si
The formation energy of the D8m- Ti5Sn2Si compound is calculated employing electronic density-functional theory (DFT) using pseudopotentials constructed by the projector augmented waves (PAW) method in the generalized gradient (GGA) approximation for the exchange and correlation energy. The D8m- Ti5Sn2Si compound is stable and the calculated lattice parameters are in good agreement with the experimental values.
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