TBI Calculations of the Elastic Properties and Structural Phase Transformation in Novel Materials: Yttrium Nitride

Abstract

We have carried out high pressure theoretical structural studies of yttrium nitride to examine the phase transition phenomena from the NaCl structure to CsCl structure by using a three-body potential model. The phase transition pressure (140 GPa) predicted by this approach is close to the phase transition pressure, predicted by others (138 GPa). Yttrium nitride is a novel and less explored material. Under high pressure yttrium nitride goes through a sudden collapse in volume showing the first order phase transition. To understand the effect of pressure we studied bulk properties, elastic constants and their combination. The pressure volume equation of state provides meaningful signatures of physical and chemical phenomena under high pressure. Moreover we have successfully checked the stability criterion for this compound.

Ab initio calculation of the electronic, mechanical, and thermodynamic properties of yttrium nitride with the rocksalt structure

“…In addition, we obtained the Debye temperature θ of YN using the relation . The calculated Debye temperature (Table ) is close to other theoretical values . The average wave velocity υ m , the compressional wave velocity υ p , and the shear wave velocity υ s have also been obtained by the Navier equations given in Ref.…”

“…The group IIIB–VA materials have attracted extensive experimental and theoretical interest because of their high hardness, high melting point, wear, and corrosion resistance . Recently, yttrium nitride (YN) is widely explored as a promising semiconductor in thermoelectric and thermionic applications.…”

“…At ambient condition, YN crystallizes in the rocksalt structure (B1), and at high pressure, it transforms into the CsCl cubic (B2) phase . However, only a few theoretical papers and little experimental work have been devoted to the study of fundamental physical properties of YN compound . The structural properties of YN have been investigated using the full potential linearized augmented plane wave (FP‐LAPW) approach .…”

Structural phase stability, elastic parameters and thermal properties of YN from first-principles calculation

“…The electronic band structure and structural parameters of YN have also been reported recently by Zerroug et al [1] who predicted that at zero pressure YN is a semiconductor with an indirect band gap of 0.8 eV and showed a phase transition of the material of interest from NaCl to CsCl (B1→B2) at pressure of about 134 GPa. Besides, Singh et al [20] have examined the phase transition of YN from the NaCl (B1) to the CsCl (B2) by using a three-body potential model showing a phase transition pressure of 140 GPa.…”

Investigation of the Properties of Multilayer Nanostructured Coating Based on the (Ti,Y,Al)N System with High Content of Yttrium

“…It should be noted that almost all of the above studies consider the coatings with the low (1-2 at%) content of yttrium. Such choice may be explained by the fact that yttrium nitride (YN) hydrolyzes upon contact with water and forms Y 2 O 3 oxide upon heating in an oxygen-containing atmosphere [32][33][34][35]. The hardness of yttrium oxide is significantly lower in comparison with the hardness of YN or TiN (hardness of Y 2 O 3 stays in a range from 3 to 8 GPa [36]).…”