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First principles calculation of structural stability and mechanical properties of lifeas and nafeas under pressure

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Document pages: 9 pages

Abstract: The lattice parameters and elastic constants of tetragonal lifeas and nafeas under different pressures are calculated by first principles. It is found that their lattice parameters at 0   GPA are consistent with the existing experimental data. According to the elastic stability criterion under isotropic pressure, it is found that lifeas and nafeas with tetragonal structure do not have mechanical stability   GPA and 18   GPA above 16 ℃, respectively. In addition, in the pressure range of 0-16, proctor s modulus ratio, Poisson s ratio, Vickers hardness and elastic anisotropy factor also affect the service life

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