Structural and electronic properties of MgH2 for hydrogen storage materials
Journal Title: Gazi Üniversitesi Fen Bilimleri Dergisi Part C: Tasarım ve Teknoloji - Year 2018, Vol 6, Issue 2
Abstract
In this study, the behavior of MgH2 under high pressure effect was investigated using ab-initio technique up to 40 GPa. During the simulations conducted with the Siesta program, a high pressure phase of MgH2 was found at 16 GPa. This phase was identified as Pnnm. Total energy and enthalpy calculations were carried out to investigate the correspondence of the phase transitions obtained in this study with the experimental results. These calculations are the result of a phase change of around 6 GPa. This result was found to be in accordance with the literature. We also studied the electronic properties of MgH2. Both phases of MgH2 were found to be semiconducting.
Authors and Affiliations
Cihan KÜRKÇÜ, Ziya MERDAN
Keywords
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- EP ID EP490332
- DOI 10.29109/http-gujsc-gazi-edu-tr.371285
- Views 85
- Downloads 0
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