Theoretical investigations of Pt_3X (X = Al, Sc, Hf, Zr) ground state

Turkish Journal of Physics

ADEWUMI ISAAC POPOOLA¹ 

关键词: DFT;    hardness;    ductile;    density of states;   

DOI  :  

学科分类：物理（综合）

来源: Scientific and Technical Research Council of Turkey - TUBITAK

【 摘 要 】

The electronic structure of Pt_3X compounds showed that Pt_3Hf andPt_3Zr were more stable for the D0_{24} structure, rather thanL1_2. The compound Pt_3Al was predicted to be the hardest and mostductile, but not with the L1_2 structure at ground state. The density ofstates showed that Pt_3Hf, Pt_3Zr, and Pt_3Al can be stabilizedto the L1_2 phase with suitable element addition. All calculations weredone within the density functional theory framework.

【 授权许可】

Unknown