Pressure Induced Phase Transition of ZrN and HfN: A First Principles Study

Abstract

The structural, elastic, and electronic properties of zirconium nitride (ZrN) and hafnium nitride (HfN) are investigated by first principles calculation with density functional theory. The obtained cubic NaCl structure is energetically the most stable structure at ambient pressure. A pressure induced structural phase transition from B1 to B2 phase is predicted. The estimated superconducting transition temperature (T c ) of ZrN and HfN are 9.17 K and 8.66 K respectively. As pressure increases the superconducting transition temperature also increases.

Elastic and electronic properties of partially ordered and disordered Zr(C1−N ) solid solution compounds: A first principles calculation study

“…This agrees with previously reported calculation results for solid phases [7,8,41]. A comparison with the experimental lattice parameters for ZrC and ZrN [38,40,42,43] shows that the GGA-PBEsol yields the most accurate values of the three exchange correlation functionals. The values of the equilibrium lattice parameters of the disordered compounds in Fig.…”

“…However, the differences are negligible and the models show identical trends in changes in the elastic properties, regardless of the atomic configuration. Compared with the experimental results [9,42,43], the calculated values agree well in terms of the variation in trends and the absolute values. This indicates that the atomic configuration of the compounds has a smaller influence on the elastic properties.…”

“…However, the discrepancy is small, which indicates that the effect of the atomic configuration of the C and N atoms in the B1 lattice of the Zr(C 1Àx N x ) solid solution compounds is a minor factor in determining the lattice parameters. Table 1 shows the elastic constants and modulus of the Zr(C 1Àx N x ) solid solution compounds using the stress-strain relationship and the energy-volume (E-V) fitting, respectively [9,42,43]. The fitting method yields slightly lower values than the stress-strain relationship.…”

ZrN doped with 3d transition metals: a computational investigation of main physical properties for high-temperature structural applications

“…First principle density functional theory (DFT) technique was employed by Takeuchi [10] to analyze the ScN nitride across five different phases: NaCl-B1, CsCl-B2, Zinc-blende-B3, NiAs-B8, and wurtzite. The findings highlighted that the sodium chloride phase exhibits the greatest stability for ScN, consistent with earlier theoretical investigations [11,12]. Consequently, there has been increased theoretical and experimental exploration of transition metal nitrides in NaCl phases [2,[13][14][15][16][17][18][19][20][21].…”

“…Theoretical and experimental studies of transition metal nitrides (TMNs) involving elements such as Zr, Hf, V, Nb, Ta, and Ti have been ongoing for over a decade [9][10][11][12][13]. It is worth noting that the TiN structure (in NaCl phase) is observed to be brittle [18] and susceptible to oxidation at elevated temperatures exceeding 600 °C, while high hardness is exhibited by the Zr 0.5 N 0.5 structure.…”