The monovacancy formation energy and its effect on the electronic property, the lattice parameters and the hardness of the new found MAX phase, Nb2GeC AITranslate

Basic Information:

DOI：https://doi.org/10.1016/j.commatsci.2013.08.008

Chinese Library Classification Number:

Citation Information:

Highlights • The three monovacancy energies of each element Nb, Ge and C in Nb2GeC are obtained. • The effects of the monovacancies to the hybridization bonding of Nb2GeC are obtained. • The effects of the monovacancies to the density of state are given. • The effect of the vacancy on the conductivity is substantial. • The effects of the monovacancies to the hardness of the MAX phase Nb2GeC are given. The monovacancy formation energies of each element Nb, Ge and C in the MAX phase Nb2GeC are obtained by ab initio calculation in the present paper. It is noted that the vacancy of each element has a slight effect on the hybridization bonding. If there is a vacancy of either Ge or C, the hybridization bonding will be slightly reduced. However, if there is a Nb vacancy, the hybridization bonding will be increased between the d-orbital and p-orbital. In contrast, the vacancies can substantially reduce the conductivity of the MAX phase Nb2GeC. It is also noted that if there is a vacancy of either Ge or C, the hardness of the Nb2GeC decreases, while it is increased if there is a Nb vacancy.