Theoretical prediction of pressure-dependent Elastic, Ultrasonic properties, and Thermo-physical properties of Zinc Metal

Yıl 2025, Cilt: 15 Sayı: 2, 228 - 244, 31.12.2025

Prashant Srivastav , Adwitiya Yadav , Pramod Yadawa

https://doi.org/10.37094/adyujsci.1683623

https://izlik.org/JA76KP42BJ

Öz

This research uses the Lennard-Jones potential model to study the mechanical, thermodynamic, and elastic properties of zinc metal when pressure is applied between 0 and 120 GPa. The obtained elastic properties and mechanical properties agreed with the further theoretical consequences. The evaluated mechanical properties show that Zn metal is mechanically stable, and elastic constants increase up to 60 GPa. An investigation of the elastic modulus indicates that Zn metal possesses a large shear modulus, bulk modulus, and Young’s modulus. The better mechanical properties classify that metal as a likely candidate for a superhard metal at high pressure. As a result of evaluating the B/G and Poisson’s ratio, it is predicted that Zn metal possesses brittle behavior from the 0 to 120 GPa pressure range, and the pressure increases can reduce its brittleness. Finally, the thermal properties, including heat capacity per unit volume (CV) and ΘD (Debye temperature), are obtained under a 0-120 GPa pressure range. The pressure-dependent ultrasonic velocities and attenuation of this metal, Zn, have been evaluated. This zinc metal exhibits its purest form at higher pressures, and its lowest attenuation indicates its ductility.

Anahtar Kelimeler

Zinc; Elastic properties , Mechanical properties , Ultrasonic properties , Thermal properties

Çinko Metalinin basınca bağlı Elastik, Ultrasonik ve Termo-fiziksel özelliklerinin teorik tahmini

https://izlik.org/JA76KP42BJ

Öz

Bu araştırma, 0 ile 120 GPa arasında basınç uygulandığında çinko metalinin mekanik, termodinamik ve elastik özelliklerini incelemek için Lennard-Jones potansiyel modelini kullanmaktadır. Elde edilen elastik özellikler ve mekanik özellikler, diğer teorik sonuçlarla uyuşmaktadır. Değerlendirilen mekanik özellikler, Zn metalinin mekanik olarak kararlı olduğunu ve elastik sabitlerinin 60 GPa'ya kadar arttığını göstermektedir. Elastik modülünün incelenmesi, Zn metalinin büyük bir kayma modülüne, hacim modülüne ve Young modülüne sahip olduğunu göstermektedir. Daha iyi mekanik özellikler, bu metali yüksek basınçta süper sert bir metal için olası bir aday olarak sınıflandırır. B/G ve Poisson oranının değerlendirilmesi sonucunda, Zn metalinin 0 ila 120 GPa basınç aralığında kırılgan davranışa sahip olduğu ve basınç artışlarının kırılganlığını azaltabileceği öngörülmektedir. Son olarak, birim hacim başına ısı kapasitesi (CV) ve ΘD (Debye sıcaklığı) dahil olmak üzere termal özellikler, 0-120 GPa basınç aralığında elde edilmektedir. Bu metalin, Zn, basınca bağlı ultrasonik hızları ve zayıflaması değerlendirilmiştir. Bu çinko metali, en saf halini daha yüksek basınçlarda sergiler ve en düşük zayıflaması, sünekliğini gösterir.

Anahtar Kelimeler

Çinko; , Elastik özellikler , Mekanik özellikler , Ultrasonik özellikler , Termal özellikler

Kaynakça

• [1] McCammon, R.D., White, G.K., Thermal Expansion at Low Temperatures of Hexagonal Metals: Mg, Zn and Cd, Philosophical Magazine, 11(114), 1125–1134, 1965.
• [2] Vaidya, S.N., Kenned, G.C., Compressibility of 18 Metals to 45 kbar, Journal of Physics and Chemistry of Solids, 31, 2329–2345, 1970.
• [3] McQueen, R.G., Marsh, S.P., Equation of State for Nineteen Metallic Elements from Shock-Wave Measurements to Two Megabars, Journal of Applied Physics, 31, 1253–1269, 1960.
• [4] Akella, J., Ganguly, J., Grover, R., Kennedy, G., Melting of Lead and Zinc to 60 kbar, Journal of Physics and Chemistry of Solids, 34, 631–636, 1973.
• [5] Born, M., Huang, K., Lax, M., Dynamical theory of crystal lattices, American Journal of Physics, 23(7), 474, 1955.
• [6] Wallace, D.C., Thermoelastic Theory of Stressed Crystals and Higher-Order Elastic Constants, Solid State Physics, 25, 301–404, 1970.
• [7] Brugger, K., Thermodynamic definition of higher order elastic coefficients, Physical Review, 133, 1611–1612, 1964.
• [8] Errandonea, D., MacLeod, S.G., Ruiz-Fuertes, J., Burakovsky, L., McMahon, M.I., Wilson, C.W. et al., High-Pressure/High-Temperature Phase Diagram of Zinc, Journal of Physics: Condensed Matter, 30, 295402, 2018.
• [9] Schirber, J.E., Effect of Pressure and Magnetic Field on the Connectivity of the Fermi Surface of Zinc, Physical Review, 140, 2065–2075, 1965.
• [10] O’Sullivan, W.J., Schirber, J.E., Pressure Dependence of the Low-Frequency Haas—Van Alphen Oscillations in Zn, Physical Review, 151, 484–494, 1966.
• [11] Lynch, R.W., Drickamer, H.G., The Effect of Pressure on the Resistance and Lattice Parameters of Cadmium and Zinc, Journal of Physics and Chemistry of Solids, 26, 63–68, 1965.
• [12] Takemura, K., The Zinc Story under High Pressure, Journal of Minerals and Materials Characterization and Engineering, 7, 354–372, 2019.
• [13] Rai, S., Prajapati, A.K., Yadawa, P.K., Effect of Pressure on Elastic Constants and Related Properties of Rare-Earth Intermetallic Compound TbNiAl, Physical Mesomechanics, 26, 495–504, 2023.
• [14] Rai, S., Chaurasiya, N., Yadawa, P.K., Elastic, Mechanical and Thermophysical properties of Single-Phase Quaternary ScTiZrHf High-Entropy Alloy, Physics and Chemistry of Solid State, 22, 687–696, 2021.
• [15] Voigt, W., Lehrbuch der Kristallphysik (mit Ausschluss der Kristalloptik), B.G. Teubner Verlag, Leipzig, Berlin, 978pp, 1928.
• [16] Pugh, S.F., Relations between the Elastic Moduli and the Plastic Properties of Polycrystalline Pure Metals, Philosophical Magazine, 45, 823–843, 1954.
• [17] Prajapati, A.K., Rai, S., Yadawa, P.K., Pressure Dependent Elastic, Mechanical, Thermo-Physical and Ultrasonic properties of Titanium Boride, MAPAN- Journal of the Metrology Society of India, 37, 597–609, 2022.
• [18] Yadav, C.P., Pandey, D.K., Pressure dependent ultrasonic characterization of nano-structured w-BN, Ultrasonics, 96, 181–184, 2019.
• [19] Yadawa, P.K., Rai, S., Chaurasiya, N., Prajapati, A.K., Investigation of intermetallic GdFeAl ternary compound by elastic, thermophysical and ultrasonic analysis, Eurasian Physical Technical Journal,19, 105–112, 2022.
• [20] Prajapati, A.K., Rai, S., Yadawa, P.K., Theoretical Investigations on Mechanical and Ultrasonic Characteristics of Gallium Nitride Semiconductor under High Pressure, Emergent Materials, 5, 1985–1993, 2022.
• [21] Srivastav, P., Prajapati, A.K., Yadawa, P.K., Theoretical Investigation on Thermal, Mechanical and Ultrasonic Properties of Zirconium Metal with Pressure, Physics and Chemistry of Solid State, 24, 549–557, 2023.
• [22] Yadawa, P.K., Singh, D., Pandey, D.K., Yadav, R.R., Elastic and Acoustic Properties of Heavy Rare-Earth Metals, The Open Acoustics Journal, 2, 61–67, 2009.
• [23] Singh, D., Pandey, D.K., Yadawa, P.K., Ultrasonic wave propagation in rare-earth monochalcogenides, Central European Journal of Physics, 7, 198–205, 2009.
• [24] Clarke, D.R., Materials selection guidelines for low thermal conductivity thermal barrier coatings, Surface and Coatings Technology, 163, 67–74, 2003.
• [25] Singh, R.P., Yadav, S., Mishra, G., Singh, D., Pressure-dependent ultrasonic properties of hcp hafnium metal, Zeitschrift für Naturforschung A, 76, 549–557, 2021.
• [26] Yadawa, P.K., Computational Study of Ultrasonic Parameters of Hexagonal Close-Packed Transition Metals Fe, Co, and Ni, Arabian Journal for Science and Engineering, 37, 255–262, 2012.
• [27] Guechi, A., Merabet, A., Chegaar, M., Bouhemadou, A., Pressure effect on the structural, elastic, electronic, and optical properties of the Zintl phase KAsSn first principles study, Journal of Alloys and Compounds, 623, 219–228, 2015.
• [28] Ranganathan, S.I., Ostoja-Starzewski, M., Universal Elastic Anisotropy Index, Physical Review Letters, 101, 9007-9008, 2008.
• [29] Jaiswal, A.K., Yadawa, P.K., Yadav, R.R., Ultrasonic wave propagation in ternary intermetallic CeCuGe compound, Ultrasonics, 89, 22–25, 2018.
• [30] Saadi, B., First-principles calculations to investigate structural, electronic, half-metallic and thermodynamic properties of hexagonal UX2O6(X=Cr, V) compounds, Journal of Science: Advanced Materials and Devices, 4, 319–326, 2018.
• [31] Srivastav, P., Yadav, A., Yadawa, P.K., Theoretical Investigation of the Mechanical and Thermophysical Properties of Mechanoluminescence Material with Partial Replacement of Li in Lix Zn1–x O: Nd3+ (0 ≤ x ≤ 0.44), Ukrainian Journal of Physics, 70(11), 805–813, 2025.
• [32] Gray, D.E., AIP Handbook, 2nd ed., McGraw-Hill, New York, USA, 2112p., 1963.