Theoretical investigation of mixing properties of Sb-Sn binary liquid alloy at 905K

Abstract

The thermodynamic, microscopic, surface and transport properties of Sb-Sn liquid alloy at 905K have been studied using regular solution model. In thermodynamic properties, free energy of mixing(GM) , activity(a), entropy of mixing(SM), heat of mixing (HM) have been studied. To understand structural behavior of the liquid alloys concentration fluctuations in the long wavelength limit i.e. (Scc(0)) and short range order parameter (α1) have been computed. Surface property is studied with the help of Butler's model while transport property is computed from Moelwyn-Hughes equation. The theoretical and experimental values of thermodynamic and microscopic properties of Sb-Sn liquid alloy at 905K have been compared. In present work the value of interchange energy (ω) is found to be negative suggesting that there is a tendency of unlike atoms pairing (i.e. Sb-Sn) as the nearest neighbor indicating the ordering behavior in Sb-Sn liquid alloy. The symmetric behavior of concentration fluctuations of the liquid alloy has been well explained by the model. The temperature dependence of interchange energy (ω) has been found during the computation of entropy of mixing (SM) and heat of mixing (HM) of the liquid alloy.

Study of the Spectroscopic Analysis, Electronic Structure and Thermodynamic Properties of Ethyl benzene Using First-Principles Density Functional Theory

“…HOMO and LUMO analysis of ethylbenzene predicts the energy difference of 6.3028 eV which is nearly equal with the energy difference obtained from DOS calculations. Mulliken charge The thermodynamic functions mentioned above are increasing with increase in temperature except Gibbs free energy which is due to the fact that the temperature causes an increase in the molecular vibrational intensities (Amalanthan et al 2023;Limbu et al, 2024). In our present work, when the temperature increases from 50K -500K, the thermodynamic function like heat capacity at constant volume (C V ), heat capacity at constant pressure (C p ), total energy (U), enthalpy (H), entropy (S) increase.…”

“…As we know each chemical bond oscillates at a certain frequency that is associated with a particular energy level. Any chemical bond's oscillation frequency is proportional to its wave number, which is expressed in units per centimeter (Limbu et al, 2024). Generally, in hetero aromatic compounds the C-H stretching vibration is expected to occurs in the region 3100-3000 cm -1 (Ludwig et al 2018).…”

“…Because it is a measure of electron conductivity and it is a key parameter in defining molecular electrical transport features. The lower the gap value, the higher the electronic transition, and vice versa (Francis et al, 1946;Limbu et al, 2024). Figure 6 shows the HOMO -LUMO plot with the frontier orbital energy gap for the ethylbenzene molecule.…”