First-Principles Study of the Elastic Properties of Nitrates
作者： D. V. Korabel’nikov , Yu. N. Zhuravlev
DOI: 10.1007/S11182-017-1023-9
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摘要: Elastic properties of nitrates LiNO3, NaNO3, KNO3 and NH4NO3 are studied from first principles in gradient approximation the density functional theory by method linear combination atomic orbitals using CRYSTAL software complex. constants modules, hardness, Poisson coefficient, anisotropy parameters calculated. Sound velocity, Debye temperature, thermal conductivity Gruneisen parameter evaluated. Mechanical stability, series dependencies shown for examined compounds. Strong elastic indicates interatomic interactions. The good agreement with available experimental data.
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