Article ID Journal Published Year Pages File Type
1813021 Physica B: Condensed Matter 2009 6 Pages PDF
Abstract
The equilibrium lattice constants, cell volumes, densities of states and electron density distributions of LaNi4.5Sn0.5 crystal are evaluated by the density functional theory using the plane wave pseudopotential (PW-PP) method. The quasi-harmonic Debye model, using a set of total energy versus cell volume obtained from the PW-PP method, is applied to the study of thermal and vibrational effects. We have analyzed the bulk modulus of LaNi4.5Sn0.5 as a function of temperature up to 1000 K. The thermodynamic properties such as thermal expansion coefficients and heat capacities are also predicted using the quasi-harmonic Debye model. Significant differences in properties are observed at high temperatures and pressures. Moreover, the Debye temperatures are determined from the non-equilibrium Gibbs functions. The calculated results are in excellent agreement with the available experimental data, and compared favorably with other theoretical results.
Related Topics
Physical Sciences and Engineering Physics and Astronomy Condensed Matter Physics
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