Theoretical Study of Compressibility and Thermoelasticity of LaNi5-xAlx (x=0.3, 0.5 and 1.0)
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摘要:
The compressibility, the temperature dependence of bulk modulus, the pressure dependence of normalized volume V/Vo, thermal expansion coefficient and Debye temperature of LaNi5-xAlX compounds are successfully obtained using the first-principles plane-wave pseudopotential (PW-PP) method, the EOSFIT6.0 software and the quasi-harmonic Debye model.The rapid decrease of relative lattice constant a/ao shows that the deformation is easier in directions norma/to the c-axis than that along it.The relationships between bulk modulus B and pressure at different temperatures are also analysed.It is found that the bulk modulus B increases monotonically with increasing pressure.Moreover, the pressure dependences of thermal expansion and Debye temperature are also successfully obtained.The calculated results are in agreement with the experimental data.