Sublimation crystal growth of yttrium nitride

Du, Lei; Edgar, James H.; Peascoe-Meisner, Roberta A.; Gong, Yinyan; Bakalova, S.; Kuball, Martin

doi:10.1016/j.jcrysgro.2010.06.011

Cited by 18 publications

(16 citation statements)

References 25 publications

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“…Calculated values for the structural parameters of rock‐salt Zr x Y 1– x N alloys at various compositions x are summarized in Table , together with available experimental data. At ambient conditions, the binary compounds crystallize in the rocksalt structure with experimental lattice parameters a = 4.88 Å and a = 4.537 Å for YN and ZrN, respectively . PBE results (4.910 Å and 4.607 Å) overestimate these values by 0.61% and 1.54%, respectively; this confirms the usual trend of GGA approach to overestimate the lattice constant value.…”

Section: Resultssupporting

confidence: 65%

“…Recently, bulk yttrium nitride crystals were grown by sublimation at 2000°C and with a nitrogen pressure of 960 Torr. X‐ray diffraction confirmed that YN crystallizes in the rock‐salt (B1) structure, with a lattice constant of 4.88 Å . Yttrium nitride films were grown on fused quartz substrates at 500°C by reactive sputtering, exhibiting a semiconducting rock‐salt structure of small‐gap .…”

Section: Introductionmentioning

confidence: 99%

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Theoretical prediction of the electronic and thermodynamic properties of YN‐ZrN solid solutions

Ramírez-Montes

López‐Pérez

González-García

et al. 2015

Int J of Quantum Chemistry

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In this study, the results of structural parameters, electronic structure, and thermodynamic properties of the ZrxY1–xN solid solutions are presented. The effect of zirconium composition on lattice constant, and bulk modulus shows nonlinear dependence on concentration. Deviations of the lattice constant from Vegard's law and deviations of the bulk modulus from linear concentration dependence were found. Our findings indicate that the ZrxY1–xN solid solutions are metallic for x = 0.25, 0.5, 0.75. The calculated excess mixing enthalpy is positive over the entire zirconium composition range. The positive mixing enthalpies for ZrxY1–xN alloys indicate the existence of miscibility gaps and spinodal decompositions. The effect of temperature on the volume, bulk modulus, Debye temperature, and the heat capacity for ZrxY1–xN alloys were analyzed using the quasi‐harmonic Debye model. Results show that the heat capacity is slightly sensitive to composition as temperature increases. © 2015 Wiley Periodicals, Inc.

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Section: Resultssupporting

confidence: 65%

Section: Introductionmentioning

confidence: 99%

Theoretical prediction of the electronic and thermodynamic properties of YN‐ZrN solid solutions

Ramírez-Montes

López‐Pérez

González-García

et al. 2015

Int J of Quantum Chemistry

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“…where A is the frequency factor, E is the activation energy, R is the universal gas constant (8.314 kJ/(mol•K)), and T is the growth temperature (K). Compared to our previous studies, the activation energy of ErN (508 kJ/mol) is relatively lower than that of AlN (681 kJ/ mol) 28 and close to that of YN(467 kJ/mol) 29 and ScN (456 kJ/mol). 25 Since sublimation has an inverse relationship to pressure, the growth rate was inversely proportional to pressure (Figure 2).…”

Section: Resultsmentioning

confidence: 99%

Sublimation Growth and Characterization of Erbium Nitride Crystals

Al-Atabi

Auda

Padavala

et al. 2018

Crystal Growth & Design

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Erbium nitride (ErN) is a rare earth nitride notable for its magnetic and optical properties. Here we report on its growth on a non-native substrate, tungsten foil, via physical vapor transport, and its characterization. The source material was erbrium metal that was converted to ErN by heating in nitrogen. Subsequently, it was sublimed to form the ErN crystals. The operating conditions were 1620–1770 °C and 150–330 Torr in pure nitrogen. The growth rate increased exponentially with temperature with an activation energy of 508 kJ/mol, and inversely with pressure. X-ray diffraction revealed that the ErN preferentially adopted a (100) orientation, the same as the dominant orientation of the tungsten sheet. The lattice constant was 4.853 Å. The crystal shapes and sizes were dependent on the temperature, as revealed by SEM and optical microscopy. The ErN crystals were highly faceted, bound by (100) and (111) crystal planes. The ErN compound deviated from stoichiometry: the Er:N atomic ratio ranged from 1:1.15 to 1:1.2 according to EDX and XPS elemental analysis. Raman spectra were in good agreement with theoretical predictions.

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“…However, N 2 molecules were not incorporated into the B cluster during the 200 ps simulations owing to the high stability of the N 2 molecule. This result suggests that a catalytic metal may be essential for promoting the decomposition of feedstock N 2 molecules although a catalytic metal is not explicitly treated in our simulations.…”

Section: Introductionmentioning

confidence: 99%

Possible mechanism of BN fullerene formation from a boron cluster: Density‐functional tight‐binding molecular dynamics simulations

Ohta

2016

J Comput Chem

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We simulate the formation of a BN fullerene from an amorphous B cluster at 2000 K by quantum mechanical molecular dynamics based on the density-functional tight-binding method. We run 30 trajectories 200 ps in length, where N atoms are supplied around the target cluster, which is initially an amorphous B36 cluster. Most of the incident N atoms are promptly incorporated into the target cluster to form B-N-B bridges or NB3 pyramidal local substructures. BN fullerene formation is initiated by alternating BN ring condensation. Spontaneous atomic rearrangement and N2 dissociation lead to the construction of an sp(2) single-shelled structure, during which the BN cluster undergoes a transition from a liquid-like to a solid-like state. Continual atomic rearrangement and sporadic N2 dissociation decrease the number of defective rings in the BN cluster and increase the number of six-membered rings, forming a more regular shell structure. The number of four-membered rings tends to remain constant, and contributes to more ordered isolated-tetragon-rule ring placement.

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Sublimation crystal growth of yttrium nitride

Cited by 18 publications

References 25 publications

Theoretical prediction of the electronic and thermodynamic properties of YN‐ZrN solid solutions

Theoretical prediction of the electronic and thermodynamic properties of YN‐ZrN solid solutions

Sublimation Growth and Characterization of Erbium Nitride Crystals

Possible mechanism of BN fullerene formation from a boron cluster: Density‐functional tight‐binding molecular dynamics simulations

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