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28 March 2024 |
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Structure and elastic properties of Mg(OH)$_2$ from density functional theory | PawełT Jochym
; Andrzej M Oleś
; Krzysztof Parlinski
; Jan Lażewski
; Przemyslaw Piekarz
; Malgorzata Sternik
; | Date: |
29 May 2010 | Abstract: | The structure, lattice dynamics and mechanical properties of the magnesium
hydroxide have been investigated with static density functional theory
calculations as well as it {ab initio} molecular dynamics. The hypothesis of a
superstructure existing in the lattice formed by the hydrogen atoms has been
tested. The elastic constants of the material have been calculated with static
deformations approach and are in fair agreement with the experimental data. The
hydrogen subsystem structure exhibits signs of disordered behaviour while
maintaining correlations between angular positions of neighbouring atoms. We
establish that the essential angular correlations between hydrogen positions
are maintained to the temperature of at least 150 K and show that they are well
described by a physically motivated probabilistic model. The rotational degree
of freedom appears to be decoupled from the lattice directions above 30K. | Source: | arXiv, 1005.5451 | Services: | Forum | Review | PDF | Favorites |
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