Hidrojen depolama malzemeleri için MgH2'nin yapısal ve elektronik özellikleri

Cihan Kürkçü; Ziya Merdan

doi:10.29109/http-gujsc-gazi-edu-tr.371285

Hidrojen depolama malzemeleri için MgH2'nin yapısal ve elektronik özellikleri

Öz

Bu çalışmada, ab-initio tekniği kullanılarak MgH₂’nin yüksek basınç etkisi altındaki davranışı araştırıldı. Siesta programı ile yürütülen simülasyonlar boyunca MgH₂’nin bir yüksek basınç fazına rastlandı. Bu faz, Pnnm olarak belirlendi. Bu çalışmada elde edilen faz geçişlerinin deneysel sonuçlarla uyumunu araştırmak için toplam enerji ve entalpi hesaplamaları yapıldı. Bu hesaplamalar sonucu faz değişiminin 6 GPa civarında gerçekleştiği sonucuna varıldı. Bu sonucun literatür ile uyum içinde olduğu görüldü. Ayrıca MgH₂’nin elektronik özellikleri de incelendi. MgH₂’nin elde edilen her iki fazı için de yarı iletken özellikte olduğu görüldü.

Anahtar Kelimeler

Yapısal Faz Geçişi,DFT,Ab-initio moleküler dinamik

References

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Details

Primary Language

Turkish

Subjects

Metrology, Applied and Industrial Physics

Journal Section

Research Article

Authors

Cihan Kürkçü ^*
0000-0003-3597-1950
Türkiye

Ziya Merdan
0000-0001-6255-4242
Türkiye

Publication Date

June 30, 2018

Submission Date

December 26, 2017

Acceptance Date

March 20, 2018

Published in Issue

Year 2018 Volume: 6 Number: 2

DOI

https://doi.org/10.29109/http-gujsc-gazi-edu-tr.371285

IZ

https://izlik.org/JA83JH37YP

Cite

RIS / Bibtex

APA

Kürkçü, C., & Merdan, Z. (2018). Hidrojen depolama malzemeleri için MgH2’nin yapısal ve elektronik özellikleri. Gazi Üniversitesi Fen Bilimleri Dergisi Part C: Tasarım Ve Teknoloji, 6(2), 451-461. https://doi.org/10.29109/http-gujsc-gazi-edu-tr.371285

Cited By

Structural and Electronic Properties of β-MnO2 Compound Under High Pressure for Energy Storage Devices

Karadeniz Fen Bilimleri Dergisi

https://doi.org/10.31466/kfbd.999044