Structural stability and mechanical properties of technetium mononitride (TcN)

Among the nitrides, 3d and 4d transition metal nitrides have been investigated both experimentally and theoretically due to their predominant performances and enormous applications. In the present paper, we have attempted to predict the structural stability and mechanical properties of technetium mo...

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Main Authors: Soni, Shubhangi, Choudhary, K. K., Kaurav, Netram
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Choudhary, K. K.
Kaurav, Netram
description Among the nitrides, 3d and 4d transition metal nitrides have been investigated both experimentally and theoretically due to their predominant performances and enormous applications. In the present paper, we have attempted to predict the structural stability and mechanical properties of technetium mononitride (TcN) using an effective interionic interaction potential, which includes the long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach. Our theoretical approach reveals the structural phase transition of the TcN B3 to B1 structure, wherein, the Gibbs’ free energies of both the structures were minimized. The variations of elastic constants with pressure follow a systematic trend identical to that observed in other compounds of ZnS type structure family.
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title Structural stability and mechanical properties of technetium mononitride (TcN)
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