A First Principles Study of Electronic Structures and Elastic Properties of the Pt-M(M=Fe, Co, Ni) Intermetallic Compounds
HU Jieqiong1,2, XIE Ming1,2, CHEN Yongtai1,2, CHEN Song 1, 2, ZHANG Jiming1,2, WANG Saibei1,2
1 School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093; 2 Kunming Institute of Precious Metals, Kunming 650106
Abstract: Phase structures, energies, electronic structures and elastic properties of the Pt-M(M=Fe, Co, Ni) intermetallic compounds were investigated by means of first-principles calculations from CASTEP program based on the density functional theory. Crystal structures of Pt-M(M=Fe, Co, Ni) intermetallic compounds were firstly optimized and then the band structure, total and partial density of states, bonding characteristics and elastic properties of these compounds were analyzed, the cohesive energies and formation enthalpies of these phases are also calculated. The calculated lattice parameters coincided well with the experimental and literature values. According to the calculation results, PtFe3 has the minimum formation enthalpies and the maximum cohesive energies compared to other alloy phases, indicating that PtFe3 has the most stable structure and strongest bonding energy. The band structures and density of states of Pt-M(M=Fe, Co, Ni) intermetallic compounds were calculated to analyze the physical essence of their structural stability and electronic properties. It should be noted that the calculated bond length of Pt-Fe and Fe-Fe in PtFe3-t is shorter than another phases, which illustrated the relatively high stability of PtFe3-t. The charge density provides a measure of the bond strength, so that PtFe3-t have stronger bond energy than another intermetallic compounds. The calculated elastic properties of Pt-M(M=Fe, Co, Ni) intermetallic compounds suggested the brittleness of PtFe3 and the ductility of PtFe, Pt3Fe, PtCo, Pt3Co, PtNi and PtNi3,among which Pt3Co is the most ductile. The calculated elasticity modulus of PtFe3 is the highest, so the atomic binding forces of PtFe3 is relatively strong, and thereby significantly strengthening the PtFe3-t.
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2018, Vol. 32 
