Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1813021 | Physica B: Condensed Matter | 2009 | 6 Pages |
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 1000Â 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.
Keywords
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Chen Dong, Chen Jing-Dong, Huo Hai-Liang, Yu Ben-Hai, Wang Chun-Lei, Shi De-Heng,