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- Title
Elastic Properties of Lithium and Sodium Amides.
- Authors
Kaizer, E. B.; Kravchenko, N. G.; Poplavnoi, A. S.
- Abstract
This paper presents the optimization of the structural parameters of tetragonal and orthorhombic crystals α-LiNH2 and α-NaNH2 and computation of elastic constants and flexibility coefficients using the all-electron implementation of the Gaussian and augmented plane wave density functional method. The obtained elastic constants satisfy all conditions of mechanical stability of LiNH2 and α-NaNH2 crystals. From the viewpoint of elastic properties, α-LiNH2 crystal is isotropic, while α-NaNH2 crystal is rather anisotropic. Anisotropy under compression in α-NaNH2 crystal is higher than that under shear. The former is brittle, the latter is more plastic.
- Subjects
AMIDE derivatives; ELASTIC properties of metals; ORTHORHOMBIC crystal system; ELASTIC constants; DENSITY functional theory
- Publication
Russian Physics Journal, 2019, Vol 61, Issue 9, p1695
- ISSN
1064-8887
- Publication type
Article
- DOI
10.1007/s11182-018-1589-x