The microstructure of Pt3Al at high temperature is L12. This structure is believed to transform to the tP16-Pt3Ga type, tI16-U3Si (D0c) or tI16-Ir3Si (D0c¢) at lower temperatures. Based on density functional total electronic structure calculations, the compressibility, the density and density of states of all known phases was evaluated. Both the ground state total energy and the density of states analysis showed that the ground state structure of Pt3Al is tP16-Pt3Ga and not tI16-Ir3Si (D0c¢), L12 or tI16-U3Si (D0c). Interstitial alloying with suitable elements having high electrons would stabilize the L12 and D0c structures.
PAPER TITLE :POPOOLA, A.I
JOURNAL Of SUSTAINABLE TECHNOLOGY | VOLUME 4 NUMBER 2 2013
- Author(s) : Density functional study of the ground state structures of Pt3Al