Abstract
The elastic constants of the materials are essential to understand the matter behaviors. The accurate measurement of elastic constants is based on non-destructive and destructive methods. Theoretically, Density Functional Theory DFT is an accurate tool for the determination of physical properties of crystals. The main purpose of this paper is to show the reliability and the accuracy of elastic behaviors characterization within theoretical method as regards to it seniority. We have performed self-consistent calculations to investigate the elastic and mechanical properties of ZnS. The numerical processing model of the application of orthorhombic and monoclinic constraints via Mehl method which enable the identification of all the elastic stiffness coefficients (C11, C12 and C44) of an cubic material, is described. The reliability and accuracy of the identification are discussed. In addition, other mechanical properties including: bulk modulus (B), Kleinman parameter (ζ), Shear (G) and Young (E) moduli, Poisson’s ratio (υ), Lame’s coefficients (λ and μ), Debye temperature (ϴD) and anisotropy factor (A) are calculated for both structures of ZnS Zinc-blende (B3) and Rocksalt (B1). The elastic and mechanical properties of ZnS at ambient conditions and under high pressure are successfully obtained. The trends in physical properties are also discussed and compared with the available results. Our results are in reasonable agreement with the available theoretical and experimental works.
This paper was arranged by the recommendations of Senior Editor Dr: Leontina Di Cecco.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
Abell BC, Shao S, Pyrak-Nolte LJ (2014) Measurements of elastic constants in anisotropic media. Geophysics 79(5):D349–D362
Adachi S (2004) Handbook on physical properties of semiconductors, vol 2. Springer, Berlin
Ali Sahraoui F, Zerroug S, Louail L, Maouche D (2007) Effect of pressure on the structural and elastic properties of ZnS and MgS alloys in the B3 and B1 phases. Mater Lett 61(10):1978–1981. https://doi.org/10.1016/j.matlet.2006.07.170
Baste S (1999) Determination of elastic properties by an ultrasonic technique. In: Paper read at proceedings of the 12th international conference on composite materials, Paris
Bilge M, Özdemir Kart S, Kart HH, Cagin T (2008a) Mechanical and electronical properties of ZnS under pressure. J Achievements Mater Manufact Eng 31(1):29–34
Bilge M, Özdemir Kart S, Kart HH, Çağın T (2008b) B3–B1 phase transition and pressure dependence of elastic properties of ZnS. Mater Chem Phys 111(2–3):559–564. https://doi.org/10.1016/j.matchemphys.2008.05.012
Casali RA, Christensen NE (1998) Elastic constants and deformation potentials of ZnS and ZnSe under pressure. Solid State Commun 108(10):793–798. https://doi.org/10.1016/S0038-1098(98)00303-2
Chen W, Wang Z, Lin Z, Lin L (1997) Thermoluminescence of ZnS nanoparticles. Appl Phys Lett 70(11):1465–1467. https://doi.org/10.1063/1.118563
Chen X-R, Li X-F, Cai L-C, Zhu J (2006) Pressure induced phase transition in ZnS. Solid State Commun 139(5):246–249. https://doi.org/10.1016/j.ssc.2006.05.043
Chen H, Shi D, Shi, Qi J, Wang B (2009) Electronic and mechanical properties of ZnS nanowires with different surface adsorptions. Phys E 42:32–37
Fang X, Zhai T, Gautam UK, Li L, Limin W, Bando Y, Golberg D (2011) ZnS nanostructures: from synthesis to applications. Prog Mater Sci 56(2):175–287
Harris DC, Baronowski M, Henneman L, LaCroix L, Wilson C, Kurzius S, Burns B, Kitagawa K, Gembarovic J, Goodrich SM (2008) Thermal, structural, and optical properties of Cleartran® multispectral zinc sulfide. Opt Eng 47(11):114001–1140015
Kanoun MB (2004) First-principles study of structural, elastic and electronic properties of AlN and GaN semiconductors under pressure effect and magnetism in AlN. Doctor’s thesis. Option: Materials Science. Abou-Bakr Belkaid University-Tlemcen
Khenata R, Bouhemadou A, Sahnoun M, Reshak AH, Baltache H, Rabah M (2006) Elastic, electronic and optical properties of ZnS, ZnSe and ZnTe under pressure. Comput Mater Sci 38(1):29–38. https://doi.org/10.1016/j.commatsci.2006.01.013
Mehl MJ, Klein BM, Papaconstantopoulos DA (1994) First principles calculations of elastic properties of metals, vol 1. Wiley, London
Nouri R (2010) Etude par spectroscopie de rétrodiffusion Rutherford de l’implantation ionique de Sb+ dans Si. Effet de l’orientation du détecteur sur les spectres obtenus. Mémoire de Magister en Physique, Spécialité: Sciences des Matériaux, Option: Semi-conducteurs, Université Mentouri de Constantine
Nouri R et al (2017a) Investigation of opto-é”electronic properties of ZnS polymorphs through modified Becke-Johnson exchange potential. Optik—Int J Light Electron Opt 130:1004–1013. doi:http://dx.doi.org/10.1016/j.ijleo.2016.11.116
Nouri R et al (2017b) Structural, elastic and mechanical properties of ZnS. In: 6th Algerian congress of mechanics, CAM2017
Osburn JE, Mehl MJ, Klein BM (1991) First-principles calculation of the elastic moduli of Ni3Al. Phys Rev B 43(2):1805
Ouahrani T (2011) Calcul des propriétés structurales, thermiques et optiques des composés chalcopyrites par la méthode FP-(L)APW, Thèse de Doctorat en Physique, Spécialité: Matière condensée et Semi-conducteur, Université Abou Bakr Bel-Kaïd -Tlemcen, Algérie
Sabah C (2009) Etude Théorique des Propriétés Electroniques, Structurales et Elastiques des Semi-Conducteurs et leurs Super-réseaux Mémoire de Magister. Spécialité: physique, Option: Sciences des matériaux, Université de Mouhamed Boudiaf de M’sila, Algérie
Sharma R, Bisen DP, Brahme N, Chandra BP (2011a) Mechanoluminescence glow curve of ZnS: Mn nanocrystals prepared by chemical route. Digest J Nanomater Biostruct 6:499–506
Sharma Ravi, Bisen DP, Dhoble SJ, Brahme N, Chandra BP (2011b) Mechanoluminescence and thermoluminescence of Mn doped ZnS nanocrystals. J Lumin 131(10):2089–2092
Tropf WJ, Thomas ME, Harris TJ (1995) Properties of crystals and glasses. Handb Opt 2(33):61
Wang J, Isshiki M (2006) Wide-bandgap II–VI semiconductors: growth and properties. In: Springer handbook of electronic and photonic materials. Springer, Berlin, pp 325–342
Wang HY, Cao J, Huang XY, Huang JM (2012) Pressure dependence of elastic and dynamical properties of zinc-blende ZnS and ZnSe from first principle calculation. arXiv preprint arXiv:1204.6102 15:1–10. https://doi.org/10.5488/cmp.15.13705
Xu Y-N, Ching WY (1993) Electronic, optical, and structural properties of some wurtzite crystals. Phys Rev B 48(7):4335–4351
Zerarga F (2008) Contribution à l’étude des propriétés structurales, électroniques et élastiques de quelques spinelles All B2 lll O4, Mémoire de Magister. Spécialité: physique, Option: Sciences des matériaux, Université de Mouhamed Boudiaf de M’sila, Algérie
Zerarga F, Bouhemadou A, Khenata R, Binomran S (2011) FP-LAPW study of the structural, elastic and thermodynamic properties of spinel oxides ZnX2O4 (X=Al, Ga, In). Comput Mater Sci 50(9):2651–2657
Acknowledgements
Dr: A. Bendjedid and Pr: Dj. Miroud are gratefully acknowledged.
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2019 Springer Nature Switzerland AG
About this paper
Cite this paper
Nouri, R., Belkacemi, R., Ghemid, S., Meradji, H., Chemam, R. (2019). Modeling of Elastic and Mechanical Properties of ZnS Using Mehl Method. In: Boukharouba, T., Chaari, F., Ben Amar, M., Azouaoui, K., Ouali, N., Haddar, M. (eds) Computational Methods and Experimental Testing In Mechanical Engineering. Lecture Notes in Mechanical Engineering. Springer, Cham. https://doi.org/10.1007/978-3-030-11827-3_18
Download citation
DOI: https://doi.org/10.1007/978-3-030-11827-3_18
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-030-11826-6
Online ISBN: 978-3-030-11827-3
eBook Packages: EngineeringEngineering (R0)