Abhay P. Srivastava, Brijesh K. Pandey, A. K. Gupta, Anjani K. Pandey
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Theoretical prediction of thermoelastic properties of bismuth ferrite by a new approach
The study utilized the theory of interionic potentials and included analytical functions to account for the volume-dependent short-range force constant. Specifically, a modified version of the Shanker equation of state was used, and expressions were established for isothermal bulk modulus and its pressure derivatives. The researcher extensively analyzed the bismuth ferrite (BiFeO3) material at pressures up to 10 GPa. The result obtained by the newly derived equation of state is compared against previously obtained equations of state, including the Shanker and Vinet equation of state and experimental data. Graphical representations demonstrate the changes in pressure, bulk modulus, and pressure derivative of bulk modulus with compression. The result shows that the newly developed equation of state provides superior outcomes compared to the Shanker and Vinet equations, particularly at high compression levels, due to the inclusion of higher-order compression terms.
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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.
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