Document Detail


The pressure-temperature phase diagram of MgH(2) and isotopic substitution.
MedLine Citation:
PMID:  21753241     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Computational thermodynamics using density functional theory ab initio codes is a powerful tool for calculating phase diagrams. The method is usually applied at the standard pressure of p = 1 bar and where the Gibbs energy is assumed to be equal to the Helmholtz energy. In this work, we have calculated the Gibbs energy in order to study the release temperature and phase modifications of MgH(2) at high pressures up to 10 GPa (100 kbar). The isotopic substitution of hydrogen with deuterium (or tritium) does not bring about any strong effects on the phase diagram. These considerations are of extreme importance for (i) the synthesis of novel substitutional magnesium based materials at high pressure and (ii) the determination of the correct reference states for the calculation of phase diagrams at high pressure. The calculated results are compared with experimental data obtained with an in situ neutron diffraction measurement.
Authors:
D Moser; G Baldissin; D J Bull; D J Riley; I Morrison; D K Ross; W A Oates; D Noréus
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2011-7-14
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  23     ISSN:  1361-648X     ISO Abbreviation:  -     Publication Date:  2011 Jul 
Date Detail:
Created Date:  2011-7-14     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  -    
Other Details:
Languages:  ENG     Pagination:  305403     Citation Subset:  -    
Affiliation:
Materials and Physics Research Centre, University of Salford, M54WT, UK.
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