Pressure-Induced Structural Transitions inMgH2
نویسندگان
چکیده
منابع مشابه
Pressure-induced structural transitions in MgH2.
The stability of MgH2 has been studied up to 20 GPa using density-functional total-energy calculations. At ambient pressure alpha-MgH2 takes a TiO2-rutile-type structure. alpha-MgH2 is predicted to transform into gamma-MgH2 at 0.39 GPa. The calculated structural data for alpha- and gamma-MgH2 are in very good agreement with experimental values. At equilibrium the energy difference between these...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2002
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.89.175506