Two pressure-induced structural phase transitions in TiOCl
نویسندگان
چکیده
منابع مشابه
Pressure-induced structural phase transitions in a two-dimensional system
We have performed molecular-dynamics simulation to analyze structural phase transitions in a twodimensional system using a model which has been proposed to study pressure-induced martensitic transformation in iron. At low temperatures, the square↔hexagonal phase transition was observed at P =5.4 1 and the reverse transition occurred only by application of tension on the system. At a temperature...
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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 B
سال: 2010
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.82.134117