Premium
Effects of substitution of X (X=rhenium, chromium and zirconium) on the properties of Co 7 Mo 6 μ phase: A first‐principles study
Author(s) -
Ma S. Y.,
Ren N. N.,
Zhang J. X.
Publication year - 2017
Publication title -
materialwissenschaft und werkstofftechnik
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.285
H-Index - 38
eISSN - 1521-4052
pISSN - 0933-5137
DOI - 10.1002/mawe.201600726
Subject(s) - rhenium , molybdenum , zirconium , chromium , density functional theory , cobalt , materials science , crystallography , electronic structure , chemistry , atom (system on chip) , inorganic chemistry , computational chemistry , metallurgy , computer science , embedded system
The effects of three typical refractory elements (rhenium, chromium and zirconium) substituting the molybdenum atom in Co 7 Mo 6 μ phase were investigated using first‐principles calculations based on the density functional theory (DFT). Energy (including binding energy and defect energy) and electronic structures (including density of states and charge density) of Co 7 Mo 5 X (X=rhenium, chromium and zirconium) were calculated. The optimized lattice structure of Co 7 Mo 6 agrees well with the experimental data. The calculated results show the bonding between doped rhenium atom and its nearest neighbor molybdenum and cobalt atoms gets visibly stronger, contributing to the good stability of the unit cell. Neverthless, the bonding between chromium and its nearest neighbor molybdenum and cobalt is weaker, and the zirconium‐molybdenum and zirconium‐cobalt bonds are much weaker. The results reveal rhenium tends to participate in the formation of μ phase, but zirconium and chromium atoms are not prone to concentrate in μ phase.