High-Pressure Calibration TiN Equation of State

IF 0.9 Q4 THERMODYNAMICS

International Journal of Thermodynamics Pub Date : 2023-09-13 DOI:10.5541/ijot.1168781

Sırwan KAREEM, Mohammad UONİS, Raed ALSAQA

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引用次数: 1

Abstract

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.

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高压标定TiN状态方程

高压正成为引起结晶固体重要性质的一个有趣的研究领域。在本研究中，采用文献中提出的各种状态方程(EoS)，如Dodson EoS, Barden EoS, Birch-Murnaghan (B-M) EoS，研究了TiN的状态压力方程。研究了高压对TiN的体积压缩比、体积模量B、颗粒 neisen参数和声子频谱等表征的影响。结果表明，当压力达到80gpa时，巨大的压力会导致TiN材料体积的显著减小，并且在现有状态方程和比较文献结果中，体积压缩比的减小量几乎相同。最大压差为4.85 GPa。整个压力为120GPa。在高压作用下，体积模量随压力的增大而增大，在60 GPa左右的压力下，体积模量曲线基本一致。最后，将所得结果与第一原理近似法及广义梯度近似法进行了比较，两者完全一致。最后，验证了TiN EoS作为标准压力校准的可行性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

International Journal of Thermodynamics THERMODYNAMICS-

CiteScore

1.50

自引率

12.50%

发文量

期刊介绍： The purpose and scope of the International Journal of Thermodynamics is · to provide a forum for the publication of original theoretical and applied work in the field of thermodynamics as it relates to systems, states, processes, and both non-equilibrium and equilibrium phenomena at all temporal and spatial scales. · to provide a multidisciplinary and international platform for the dissemination to academia and industry of both scientific and engineering contributions, which touch upon a broad class of disciplines that are foundationally linked to thermodynamics and the methods and analyses derived there from. · to assess how both the first and particularly the second laws of thermodynamics touch upon these disciplines. · to highlight innovative & pioneer research in the field of thermodynamics in the following subjects (but not limited to the following, novel research in new areas are strongly suggested): o Entropy in thermodynamics and information theory. o Thermodynamics in process intensification. o Biothermodynamics (topics such as self-organization far from equilibrium etc.) o Thermodynamics of nonadditive systems. o Nonequilibrium thermal complex systems. o Sustainable design and thermodynamics. o Engineering thermodynamics. o Energy.