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Theoretical Study of Compressibility and Thermoelasticity of LaNi5-xAlx (x=0.3, 0.5 and 1.0) |
| CHEN Dong1, XIAO Qi-Min2, ZHAO Ying-Lu3, XIONG Bao-Ku1, YU Ben-Hai1, SHI De-Heng1 |
| 1College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 4640002Department of Foundation, The First Aeronautical College of Air Force, Xinyang 4640003College of Physics and Electronic Engineering, Ludong University, Yantai 264025 |
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CHEN Dong, XIAO Qi-Min, ZHAO Ying-Lu et al 2008 Chin. Phys. Lett. 25 4352-4355 |
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Abstract The compressibility, the temperature dependence of bulk modulus, the pressure dependence of normalized volume V/V0, 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/a0 shows that the deformation is easier in directions normal 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.
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| Keywords:
62.20.Dc
81.05.Bx
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Received: 23 June 2008
Published: 27 November 2008
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