High-Pressure Calibration TiN Equation of State

Yıl 2023, Cilt: 26 Sayı: 4, 41 - 47, 01.12.2023

Sırwan Kareem Mohammad Uonis Raed Alsaqa

https://doi.org/10.5541/ijot.1168781

Öz

High pressure is becoming an interesting area of research for originating vital properties in crystalline solids. In the present study, the pressure equation of the state of TiN was investigated by employing various equations of state (EoS) presented in the literature, such as Dodson EoS, Barden EOS, Birch-Murnaghan (B-M) EoS. The EoSs were processed to find the high-pressure effects on the characterizations of TiN such as volume compression ratio, bulk modulus B, Grüneisen parameter, and phonon frequency spectrum. It was shown that a gigantic pressure results in a significant reduction in the volume of the TiN material, and the volume compression ratio reduction, is almost the same for the existing equations of state and the comparative literature results up to a pressure of 80 GPa. The maximum pressure difference is observed to be 4.85 GPa. over the entire pressure of 120GPa. Increasing the bulk modulus with high pressure was expected by the present EoSs, and up to the pressure of about 60 GPa, all curves of bulk modulus are matched with each other. Eventually, a fair comparison has been made between the present results and the first principle approximation along with the generalized gradient approximation method in which a perfect agreement was observed. Finally, the feasibility of TiN EoS as a standard pressure calibration was demonstrated.

Anahtar Kelimeler

Equation of state EOS, Volume compression ratio Vp/Vo, Bulk modulus B, Grüneisen parameter, phonon density of state.

Kaynakça

• R. Yang, C. Zhu, Q. Wei, and Z. Du, “ Investigations on structural, elastic, thermodynamic and electronic properties of TiN, Ti2N, and Ti3N2 under high pressure by first-principles, ” Journal of Physics and Chemistry of Solids, 98, 10-19, 2016.
• J. Russias, S. Cardinal, J. Fontaine, G. Fantozzi, C. Esnouf, and K. Bienvenu, “Bulk titanium nitride material obtained from SHS starting powder: densification, mechanical characterization, and tribological approach, ” International Journal of Refractory Metals and Hard Materials, 23, no. 4-6, 344-349, 2005.
• T.i Li , T. Liu , H. Wei , S.Hussain , B. Miao , W. Zeng , “Atomic and electronic structure of the TiN/MgO interface from first principles, ” Computational Materials Science, 105, 83-89, 2015.
• K. Daviau, R. A. Fischer, M. C. Brennan, Junjie Dong, T. Suer, S. Couper, Y. Meng, V. B. Prakapenka., “Equation of state of TiN at high pressures and temperatures: A possible host for nitrogen in planetary mantles, ” Journal of Geophysical Research: Solid Earth, vol. 126, no. 2, p. e2020JB020074, 2021.
• A. Dewaele, P. Loubeyre, and M. Mezouar, “Equations of state of six metals above 94 GPa, ” Physical Review B, 70, no. 9, 094112, 2004.
• E. Mohammadpour, M. Altarawneh, J. Al-Nu’airat, Z.-T. Jiang, N. Mondinos, and B. Z. Dlugogorski, “Thermo-mechanical properties of cubic titanium nitride, ” Molecular Simulation, 44, 5, 415-423, 2018.
• C. Dong, C. Jingdong, Z. Yinglu, Y. Benhai, W. Chunlei, and S. Deheng, “Theoretical study of the elastic properties of titanium nitride, ” Acta Metallurgica Sinica (English Letters), 22, no. 2, 146-152, 2009.
• A. I. Ghazal and A. M. Al-sheikh, “Thermo Elastic Properties of Nano-TiO2 Under High Pressure Using Different Equations of State, ” in Journal of Physics: Conference Series, ,1999, n1: IOP Publishing, 012075. 2021
• R. ALSAQA and N. S. SULTAN, “Study of Thermodynamic Properties of Monoclinic Sulfur (Sβ) Under High Pressure Using Three Different Equations of State for the Treatment Scabies in Dermatology, ” International Journal of Thermodynamics, 1-6. 2020.
• A. Al-sheikh, S. Jalal, and R. Al-saqa, “ Equation of state and thermo dynamic behaviour of C60 under high pressure, ” Universal Journal of Mechanical Engineering, 8, , 59, 2020.
• B. W. Dodson, “Universal scaling relations in compressibility of solids, ” Physical Review B, 35, 6, p. 2619, 1987.
• M. M. Tbeen, "Size Dependent Thermo Elastic Properties of Nano Lead Sulfide (PbS) under High Pressure, ” Rafidain Journal of Science, 30, 12-20, 2021.
• J. Bardeen, “Compressibilities of the alkali metals, ” The Journal of Chemical Physics, 6, 372-378, 1938.
• S. J. Al-Faris and S. K. Jalal, “Grüneisen Parameter Variation Consideration in Theoretical High-Pressure Studies for C60, ” Iranian Journal of Science and Technology, Transactions A: Science, 46, 689-695, 2022.
• R. H. Al-Saqa and S. J. Al-Taie, “Theoretical Study of Mechanical, Elastic and Phonon Frequency Spectrum Properties for GaAs at High Pressure, ” Журнал Сибирского федерального университета. Математика и физика, 12, 371-378, 2019.
• S. K. Jalal, A. M. Al-Sheikh, and R. H. Al-Saqa, “High pressure effects on the phonon frequency spectrum of silicon nanoparticle,” Iranian Journal of Science and Technology, Transactions A: Science, 45, 391-396, 2021.
• S. J. AL-FARİS, R. H. Al-Saqa, H. M. MOHHAMED, and S. KAREEM, “High pressure effects on the structural properties of GaN compound using equations of state, ” International Journal of thermodynamics, 25, 79-84, 2022.
• A. ALSHEKH, S. KAREEM, and S. MAWLLOD, “Theoretical high-pressure study of phonon density of state and Debye temperature of solid C60: Grüneisen approximation approach, ” International Journal of Thermodynamics, 25, 10-15, 2022.
• N. Vočadlo and G. D. Price, “The Grüneisen parameter—computer calculations via lattice dynamics, ” Physics of the earth and planetary interiors, 82, 261-270, 1994.
• K. Prasert, P. Thanomngam, and K. Sarasamak, “First-Principles Investigation on Elastic Constants of TiN under High Pressure, ” in Advanced Materials Research, 2013, 802: Trans Tech Publ, 109-113.
• S. Anzellini, A. Dewaele, F. Occelli, P. Loubeyre, and M. Mezouar, “Equation of state of rhenium and application for ultra high-pressure calibration, ” Journal of Applied Physics, 115, 043511, 2014.