The mechanical, thermo-physical and ultrasonic properties of scandium nitride in B1 and B2 phases

ANURAG SINGH; Jyoti bala; Devraj Singh; Shakti Singh

doi:10.15625/2525-2518/20142

Author affiliations

Authors

ANURAG SINGH Department of Physics, Prof. Rajendra Singh (Rajju Bhaiya) Institute of Physical Sciences for Study and Research, Veer Bahadur Singh Purvanchal University, Jaunpur 222003, India https://orcid.org/0009-0001-3877-9510
Jyoti bala Department of Physics, Goswami Ganesh Dutta Sanatan Dharma College, Sector 32, Chandigarh 160032, India
Devraj Singh Department of Physics, Prof. Rajendra Singh (Rajju Bhaiya) Institute of Physical Sciences for Study and Research, Veer Bahadur Singh Purvanchal University, Jaunpur 222003, India https://orcid.org/0000-0002-3011-2375
Shakti Singh Department of Physics, Government Polytechnic, Kuru, Pindra, Varanasi 221206, India

DOI:

https://doi.org/10.15625/2525-2518/20142

Keywords:

Scandium nitride, elastic constants, thermophysical properties, ultrasonic attenuation

Abstract

The mechanical, elastic, thermophysical and nonlinear ultrasonic effect of scandium nitride (ScN) were studied in B1 and B2 both phases at 300K. The working out of the second- and third-order elastic constants (SOECs and TOECs) for ScN were done by using Coulomb and Born-Mayer potential model. The mechanical properties were calculated with the help of SOECs using Voigt–Reuss–Hill approximation. The nonlinear ultrasonic velocities, Debye average velocity and Debye temperature were evaluated with the calculated values of SOECs. The thermophysical properties of ScN were computed along <100>, <110> and <111> crystallographic orientations. Finally, the ultrasonic attenuation along suitable crystallographic direction was calculated in ScN at 300K. The acquired results were compared and discussed with existing findings of the ScN in B1 and B2 both phases.

Downloads

References

Zheng F., Xiao, J. Xie, L. Zhou, Y. Li and H. Dong - Structures, properties and applications of two-dimensional metal nitrides: from nitride MXene to other metal nitrides, 2D Mater. 9, 022001 (2022) 022001. https://doi.org/10.1088/2053-1583/ac52b3 DOI: https://doi.org/10.1088/2053-1583/ac52b3

BiswasB., Saha B. - Development of semiconducting ScN, Phys. Rev. Materials. 3, 020301 (2019) 020301. https://doi.org/10.1103/PhysRevMaterials.3.020301 DOI: https://doi.org/10.1103/PhysRevMaterials.3.020301

Roccaforte, P. Fiorenza, G. Greco, R. L. Nigro, F. Giannazzo, F. Iucolano, M. Saggio - Emerging trends in wide band gap semiconductors (SiC and GaN) technology for power devices, Microelec. Eng. 188 , 66 (2018) 66. https://doi.org/10.1016/J.MEE.2017.11.021 DOI: https://doi.org/10.1016/j.mee.2017.11.021

Brithen A., Hamad A., Arthur, G. Daniel - Surface and bulk electronic structure of ScN investigated by scanning tunneling microscopy/spectroscopy and optical absorption spectroscopy, Phys. Rev. B. 70, 045303 (2004) 045303. https://doi.org/10.1103/PhysRevB. 70.045303

Gu Z., Edgar J. H., Pomeroy J., Kuball M., Coffey D. W. - Crystal growth and properties of scandium nitride, J. Mater. Sci. Mater. Electron. 15, 555 (2004) 555. https://doi.org/10.1023/B.JMSE.0000032591.54107.2c DOI: https://doi.org/10.1023/B:JMSE.0000032591.54107.2c

Edgar J. H., Bohnen T., Hageman P. R. - HVPE of scandium nitride on 6H-SiC (0001), J. Crys. Growth. 310 ,1075 (2008) 1075. https://doi.org/10.1016/J.JCRYSGRO.2007.12.053 DOI: https://doi.org/10.1016/j.jcrysgro.2007.12.053

Westgren A. - Crystal structure and atomic properties of alloys containing transition elements, J. Frank. Inst. Eng. Appl. Math., 577 (1931). https://doi.org/10.1016/S0016-0032(31)90003-3 DOI: https://doi.org/10.1016/S0016-0032(31)90003-3

Mnisi B. O. - Density functional theory study of electronic and optical properties of ScN nitride in NaCl-B1, CsCl-B2, ZB-B3 and NiAs-B8 phases,. Bull. Mater. Sci. 45 (,1) (2022). http://dx.doi.org/10.1007/s12034-021-02601-4 DOI: https://doi.org/10.1007/s12034-021-02601-4

Takeuchi N. - First-principles calculations of the ground-state properties and stability of ScN, Phys. Rev. B. 65, 045204 (2002) 045204. https://doi.org/10.1103/PhysRevB.65.045204 DOI: https://doi.org/10.1103/PhysRevB.65.045204

Duman S., Bağcı S., Tütüncü H. M., Uğur G., Srivastava G. P. - Theoretical study of the structural, electronic and dynamical properties of rocksaltScN and GaN, Dia. Rel. Mat. 15, 1175 (2006) 1175. https://doi.org/10.1016/j.diamond.2005.12.003 DOI: https://doi.org/10.1016/j.diamond.2005.12.003

Maachou A., Amrani B., Driz M. - Structural and electronic properties of III-V scandium compounds, Phys. B. Cond. Mat. 388, 384 (2007) 384. https://doi.org/10.1016/j.physb. 2006.06.145 DOI: https://doi.org/10.1016/j.physb.2006.06.145

Stampfl C., Mannstadt W., Asahi R. - Electronic structure and physical properties of early transition metal mononitrides: Density-functional theory LDA, GGA and screened-exchange LDA FLAPW calculations, Phys. Rev. B. 63, 155106 (2001) 155106. https://doi.org/10.1103/PhysRevB.63.155106 DOI: https://doi.org/10.1103/PhysRevB.63.155106

Yagoub R., Djabri H. R., Daoud S., Beloufa N., Belarbi M., Haichour A., Zegadi C., Louhibi S., Fasla S. - First principles study of High-pressure phases of ScN, Ukrainian J. Phys. 66 (8), 699-707 (2021) 699-707. https://doi.org/10.15407/ujpe66.8.699 DOI: https://doi.org/10.15407/ujpe66.8.699

Tahri S., Qteish A., Qasir I. I. A., Noureddin M. - Vibrational and thermal properties of ScN and YN: quasi harmonic approximation calculations and anharmonic effects. J. Phys: Condens Matter. 24 (3), 035401 (2012). https://doi.org/10.1088/0953-8984/24/3/035401 DOI: https://doi.org/10.1088/0953-8984/24/3/035401

Ambacher O., Mihalic S., Yassine M., Yassine A., Afshar N., Christian B. - Review: Structural, elastic, and thermodynamic properties of cubic and hexagonal ScxAl1−xN crystals,. J. Appl. Phys. 134, 160702 (2023) 160702.; https://doi.org/10.1063/5.0170742 DOI: https://doi.org/10.1063/5.0170742

Seksaria H., Kaur A., Singh K., Sarkar A. D.-Hexagonal and tetragonal ScX (X = P, As, Sb) nanosheets for optoelectronics and straintronics,. Appl. Surf. Sci. 615 , 156306 (2023) 156306. https://doi.org/10.1016/j.apsusc.2022.156306 DOI: https://doi.org/10.1016/j.apsusc.2022.156306

Xue W., Yu Y., Zhao Y., Han H. L.,Gao T. - First principles calculations of the electronic, dynamical, and thermodynamic properties of the rock saltScX (X = N, P, As, Sb), Comput. Mater. Sci. 45, 1025 (2009) 1025. https://doi.org/10.1016/j.commatsci.2009.01.007 DOI: https://doi.org/10.1016/j.commatsci.2009.01.007

Sukkabot W. - Structural and magnetic properties of transition-metal doped scandium nitride (ScN): spin density functional theory,. J. Phys. B: Cond. Mat. 570, 236 (2019) 236. https://doi.org/10.1016/j.physb.2019.06.04 DOI: https://doi.org/10.1016/j.physb.2019.06.043

Ekuma C. E., Bagayoko D., Jarrell M., Moreno J. - Electronic, structural, and elastic properties of metal nitrides XN (X = Sc, Y): A first principle study, A. I. P. Adv. 2, 032163 (2012) 032163. https://doi.org/10.1063/1.4751260 DOI: https://doi.org/10.1063/1.4751260

Born M., Mayer J. E. - ZurGittertheorie der Ionenkristalle, Z. Phys. 75, (1) (1932). https://doi.org/10.1007/BF01340511 DOI: https://doi.org/10.1007/BF01340511

Brugger K. - Thermodynamic deﬁnition of higher order elastic coefﬁcients,. Phys. Rev. 133, A1611 (1964) A1611. https://doi.org/10.1103/PhysRev.133.A1611 DOI: https://doi.org/10.1103/PhysRev.133.A1611

Leibfried G., Haln H. - Zur Temperaturabha ̈ngigkeit der elastischen Konstanten von Alkalihalogenidkristallen, Zeitschriftfür Phys. 150, 497 (1958) 497. https://doi.org/10.1007/ BF01418637 DOI: https://doi.org/10.1007/BF01418637

Leibfried G., Ludwig W. - Theory of anharmonic effects in crystals, Solid stat. Phys. 12, 275 (1961) 275. https://doi.org/10.1016/S0081-1947(08)60656-6 DOI: https://doi.org/10.1016/S0081-1947(08)60656-6

Ghate P. B. - Third order elastic constants of alkali halide crystals, Phys. Rev. A 139, A 1666 (1965) 1666. https://doi.org/10.1103/PhysRev.139.A1666 DOI: https://doi.org/10.1103/PhysRev.139.A1666

Mori S., Hiki Y. - Calculation of the third- and fourth-order elastic constants of alkali halide crystals, J. Phys. Soc. Jpn. 45, 1449 (1978) 1449. https://doi.org/10.1143/JPSJ.45.1449 DOI: https://doi.org/10.1143/JPSJ.45.1449

Bala J., Singh S. P., Verma A. K., Singh D. K., Singh D. - Elastic, mechanical and ultrasonic studies of boron monopnictides in two different structural phases, Indian J. Phys. 96, 3191–3200 (2022) 3191-3200. https://doi.org/10.1007/s12648-021-02278-9 DOI: https://doi.org/10.1007/s12648-021-02278-9

Jyoti B., Singh S. P., Gupta M., Tripathi S., Verma A. K., Singh D., Yadav R. R.-Ultrasonic and thermophysical properties of cobolt nanowires, Acoust. Phys. 97, 584-589 (2021). https://doi.org/10.1134/S1063771021330022 DOI: https://doi.org/10.1134/S1063771021330022

Singh A., Singh D. - Influence of temperature and orientation on elastic, mechanical, thermophysical and ultrasonic properties of platinum group metal carbides, Johnson Matthey Technol. Rev. 68 (1), 49-59, (2024) 49-59. https://doi.org/1595/205651323x 16902884637568. DOI: https://doi.org/10.1595/205651323X16902884637568

Akhiezser A. - On the absorption of sound in solids, J. Phys. (Moscow). 1, 277-287 (1939) 277-287.

Bӧmmel H. E., Dransfeld K. - Excitation and attenuation of hypersonic waves in quartz, Phys. Rev. 117, 1245-1252, (1960) 1245-1252. https://doi.org/10.1103/PhysRev.117.1245 DOI: https://doi.org/10.1103/PhysRev.117.1245

Mason W. P. - Effect of impurities phonons process on the ultrasonic attenuation of germanium crystal quartz and silicon, In W. P. Mason (Eed.) Physical Acoustics: Principle and methods, volVol. III B, Academic press, New York, (1965), pp. 277. https://doi.org/ 10.1016/B978-0-12-395669-9-50013-8. DOI: https://doi.org/10.1016/B978-0-12-395669-9.50013-8

Singh A., Singh D. - Investigation of alkali halide crystals AX (A = Li, Na, K and X = F, Cl, Br) by elastic, mechanical and ultrasonic analysis, Z. Naturforsch. A. 78 (10), 947-958 (2023) 947-958. https://doi.org/10.1515/zna-2023-0138. DOI: https://doi.org/10.1515/zna-2023-0138

Graey D. E. - American Institute of Physics Handbook, Third Ed., Mc Graw- –Hill, New York, 1972.

Tosi M. P. - Cohesion of ionic solids in the Born model, In: F. Seitz and D. Turnbull (Eeds.), Solid State Physics,. volVol. 16, Academic Press, New York, (1964), pp. 1-120. https://doi.org/10.1016/s0081-1947(08)60515-9. DOI: https://doi.org/10.1016/S0081-1947(08)60515-9

Feng W., Cui S., Hu H., Zhang G., Gong Z. L. Z. - Phase stability, electronic and elastic properties of ScN, Phys. B. 405, 2599-2603 (2010) 2599-2603. https://doi.org/10.1016/j.physb. 2010.03.042 DOI: https://doi.org/10.1016/j.physb.2010.03.042

Singh D., Tripathi S., Pandey D. K., Gupta A. K., Singh D. K., Kumar J. - Ultrasonic wave propagation in semimetallic single crystals, Mod. Phys. Lett. B. 25, 2377 (2011) 2377. https://doi.org/10.1142/S0217984911027686 DOI: https://doi.org/10.1142/S0217984911027686

Yadav C. P., Pandey D. K., Singh D. - Elastic and ultrasonic studies on RM (R = Tb, Dy, Ho, Er, Tm; M = Zn, Cu) compounds. Z. Naturforsch A. 74, 1123 (2019) 1123. https://doi.org/10.1515/zna-2019-0041 DOI: https://doi.org/10.1515/zna-2019-0041

Pugh S. F. - XCII Relations between the elastic moduli and the plastic properties of polycrystalline pure metals, Philos. Mag. J. Sci. 45, 823 (1954) 823. https://doi.org/ 10.1080/14786440808520496 DOI: https://doi.org/10.1080/14786440808520496

Frantsevich I. N., Voronov F. F., Bokuta S. A. - Hand book on Elastic Constants and Elastic Moduli of Metals and Insulators, NaukovaDumka, Kiev, (1982), pp. 60. https://doi.org/10.1023/B.JMSE.0000032591.54107.2c

Bala J., Singh D., Pandey D. K., Yadav C. P. - Mechanical and thermophysical properties of ScM (M: Ru,Rh,Pd,Ag) intermetallics, Int. J. Thermophys. 41 , 46 (2020) 46. http://dx.doi.org/10.1007/s10765-020-02624-9 DOI: https://doi.org/10.1007/s10765-020-02624-9

Singh D., Pandey D. K., Yadawa P. K. - Ultrasonic wave propagation in rare-earth monochalcogenides, Cent. Eur. J. Phys. 7, 198 (2009) 198. https://doi.org/10.2478/s11534-008-0130-1 DOI: https://doi.org/10.2478/s11534-008-0130-1