Document Detail

Isotope effects in lithium hydride and lithium deuteride crystals by molecular dynamics simulations.
MedLine Citation:
PMID:  23034812     Owner:  NLM     Status:  Publisher    
Molecular dynamics (MD) simulations have been carried out to study isotope effects in lithium hydride and lithium deuteride crystals. Quantum effects on nuclear motion have been included through a quantum thermal bath (QTB). The interatomic forces were described either within the density functional theory (DFT) in the generalized gradient approximation (GGA) or by the phenomenological approach using the shell model. For both models, the isotopic shift in the lattice parameter can be successfully predicted by QTB-MD simulations. The slope of the experimental isotopic shift in pressure is satisfactorily reproduced by QTB-MD within DFT-GGA, in contrast to both density functional perturbation theory and QTB-MD with the shell model. We have analyzed the reasons for these discrepancies through the vibrational densities of states and the isotopic shifts in bulk modulus. The results illustrate the importance of anharmonic contributions to vibrations and to the isotopic pressure shift between LiH and LiD.
Hichem Dammak; Ekaterina Antoshchenkova; Marc Hayoun; Fabio Finocchi
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-10-04
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  24     ISSN:  1361-648X     ISO Abbreviation:  J Phys Condens Matter     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-4     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  -    
Other Details:
Languages:  ENG     Pagination:  435402     Citation Subset:  -    
Laboratoire Structures, Propriétés et Modélisation des Solides, CNRS UMR 8580, Ecole Centrale Paris, F-92295 Châtenay-Malabry, France. Laboratoire des Solides Irradiés, Ecole Polytechnique, CEA-DSM, CNRS, F-91128 Palaiseau, France.
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