2011
DOI: 10.12693/aphyspola.120.1021
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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 trans… Show more

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Cited by 6 publications
(6 citation statements)
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“…In addition, we obtained the Debye temperature θ of YN using the relation θ=(h/k)[(3n/4π)(NnormalAρ/M)]1/3υnormalm . 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.…”
Section: Resultssupporting
confidence: 69%
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“…In addition, we obtained the Debye temperature θ of YN using the relation θ=(h/k)[(3n/4π)(NnormalAρ/M)]1/3υnormalm . 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.…”
Section: Resultssupporting
confidence: 69%
“…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.…”
Section: Introductionmentioning
confidence: 99%
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“…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.…”
Section: Introductionmentioning
confidence: 99%
“…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]).…”
Section: Introductionmentioning
confidence: 99%