Abstract
Recently, a model was proposed to predict cv as a function of temperature from the absolute zero to the melting temperature applied. This solution was based on critical grain nucleation to determine the volume, which contains the total number of modes for a particular equilibrium and non-equilibrium state to calculate the density of state (DoS), which is strongly dependent on the nucleus radius for both pure element and compound. Electronic and rotational energies were regarded for both elements and compounds in this formulation. The anomalies associated with cv can be easily considered in terms of their entropies, independent of their nature, as a local change in the DoS. Comparisons of cv for elements and compounds are performed against Thermodynamics software simulations and experimental data.
Highlights
The molar heat capacity for the solid-state of matter is important thermophysical properties for many branches of physics and engineering
There are two methods available for its calculation: (i) for high temperatures, in which empirical formulae based on integrals and experimental coefficients are normally used to calculate the molar specific heat as a polynomial function of temperature[1] and (ii) with the use of Computational Thermodynamics packages and databases to be numerically determined for a specific class of materials[2]
The model proposed previously by Ferreira et al.[17] the density of state (DoS) is a function of the nucleation parameters, which influence the reciprocal lattices in the bulk and in the surface of the grain to determine the total number of modes, and the correct predictions of the Density of State
Summary
The molar heat capacity for the solid-state of matter is important thermophysical properties for many branches of physics and engineering. Debye[4,5] otherwise modeled the vibrations in a solid as normal modes of a continuous elastic body, which corroborates well for long-wavelength vibrations that do not depend on the detailed atomic character of the solid and do conform better experimental scatter to lower temperatures, but failing for many materials with a gap in the density of state[6,7] Another approach is applying ab initio calculations to predict several thermodynamics properties and the molar heat capacity[8,9]. The magnetic contribution to the molar heat capacity usually is empirical formulae to account for contributions of Curie, Neel, and Schottky transition anomalies[15] They calculated the Gibbs-Thomson coefficient for the equilibrium and the non-equilibrium solidification of Al-Cu-Si-Mg alloys as a function of Si content. Calculations are performed for molar heat capacities of pure elements and phases, compared with the Thermo-Calc Software simulations and with experimental data
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