Structural, elastic and thermal properties of the compound LaNi sub(4.5)Sn sub(0.5)

The equilibrium lattice constants, cell volumes, densities of states and electron density distributions of LaNi sub(4.5)Sn sub(0.5) 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...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2009-11, Vol.404 (21), p.4162-4167
Main Authors: Chen, Dong, Chen, Jing-Dong, Huo, Hai-Liang, Yu, Ben-Hai, Wang, Chun-Lei, Shi, De-Heng
Format: Article
Language:English
Subjects:
Condensed matter
Crystal lattices
Debye temperature
Gibbs function
Mathematical models
Plane waves
Thermal expansion
Thermal properties
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Summary:The equilibrium lattice constants, cell volumes, densities of states and electron density distributions of LaNi sub(4.5)Sn sub(0.5) 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 LaNi sub(4.5)Sn sub(0.5) 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.
ISSN:0921-4526
DOI:10.1016/j.physb.2009.07.184