Theoretical prediction of Gruneisen parameter for chalcopyrites

IF 1.7 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Mathematical Chemistry Pub Date : 2024-07-11 DOI:10.1007/s10910-024-01645-1

Shipra Tripathi, Abhi Sarika Bharti, Anjani Kumar Pandey, Chandra Kumar Dixit

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Abstract

The Gruneisen parameter offers crucial insights into the frequency distribution of the phonon spectrum in solids. In present study, we focus on the theoretical prediction of Gruneisen parameter for magnesium chalcopyrites MgSiP₂, MgSiAs₂, and MgSiSb₂ by using three different logarithmic equation of state (EOS) viz. Poirier Tarantola EOS, Third-Order EOS, and Bardeen EOS at varying compression values (V/V₀). These EOSs are subjected to rigorous testing against the fundamental thermodynamic requirements, especially at extreme compression limits. It is observed that at low compressions, all three EOSs—Poirier Tarantola, Third-Order EOS and Bardeen EOS yield identical results. However, when estimating the Gruneisen parameter at high compression, we found that after compression range V/V₀ = 0.98 for MgSiAs₂ the Poirier Tarantola EOS gets deviated with other two EOSs and also after compression range V/V₀ = 0.99 for MgSiP₂ the Poirier Tarantola EOS gets deviated with other two EOSs and after compression range V/V₀ = 0.99 for MgSiSb₂ the third order EOS get deviated with other two EOS.

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黄铜矿的格鲁尼森参数理论预测

格鲁尼森参数是了解固体声子频谱频率分布的重要依据。在本研究中，我们通过使用三种不同的对数状态方程（EOS），即不同压缩值（V/V0）下的 Poirier Tarantola EOS、Third-Order EOS 和 Bardeen EOS，重点对黄铜矿镁硅石 MgSiP2、MgSiAs2 和 MgSiSb2 的 Gruneisen 参数进行了理论预测。根据基本热力学要求对这些 EOS 进行了严格测试，特别是在极端压缩极限下。结果表明，在低压缩条件下，所有三种 EOS--波里埃-塔兰托拉 EOS、三阶 EOS 和巴丁 EOS 得出的结果完全相同。然而，在估算高压缩时的格鲁尼森参数时，我们发现在硅铝镁的压缩范围 V/V0 = 0.98 之后，普瓦里尔-塔兰托拉方程与其他两种方程产生了偏差；在硅铝镁的压缩范围 V/V0 = 0.99 之后，普瓦里尔-塔兰托拉方程与其他两种方程产生了偏差；在硅铝镁的压缩范围 V/V0 = 0.99 之后，三阶方程与其他两种方程产生了偏差。

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来源期刊

Journal of Mathematical Chemistry 化学-化学综合

CiteScore

3.70

自引率

17.60%

发文量

105

审稿时长

6 months

期刊介绍： The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches. Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.