The microstructure of Pt3 Al at high temperature is L12 . This structure is believed to
transform to the tP16-Pt3Ga type, tI16-U3 Si (D0c) or tI16-Ir3 Si (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-Pt3 Ga and not
tI16-Ir3 Si (Dc), L12 or tI16-U3 Si (Dc ). Interstitial alloying with suitable elements having high
electrons would stabilize the L12 and D0c structures.
Key words: DFT, DOS, Dc, Dc
PAPER TITLE :DENSITY FUNCTIONAL STUDY OF THE GROUND STATE STRUCTURES OF PT3 AL
JOURNAL Of SUSTAINABLE TECHNOLOGY | VOLUME 4 NUMBER 2 2013
Paper Details
- Author(s) : POPOOLA, A.I.
- Abstract:
