Hidrojen depolama malzemeleri için MgH2'nin yapısal ve elektronik özellikleri

Year 2018, , 451 - 461, 30.06.2018

Cihan Kürkçü , Ziya Merdan

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

Cited By: 1

Abstract

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. 

Keywords

Yapısal Faz Geçişi, DFT, Ab-initio moleküler dinamik

References

• S. Cheung, W.-Q. Deng, A.C. Van Duin, W.A. Goddard, ReaxFFMgH reactive force field for magnesium hydride systems. The Journal of Physical Chemistry A, 109: (2005) 851-859.
• S. Cui, W. Feng, H. Hu, Z. Feng, Y. Wang, Structural phase transitions in MgH2 under high pressure. Solid State Communications, 148: (2008) 403-405.
• M. Durandurdu, New high-pressure phase of MgH2: An ab initio constant-pressure study. EPL (Europhysics Letters), 105: (2014) 46001.
• S. Kanagaprabha, A.T. Asvinimeenaatci, R. Rajeswarapalanichamy, K. Iyakutti, First principles study of pressure induced structural phase transition in hydrogen storage material—MgH2. Physica B: Condensed Matter, 407: (2012) 54-59.
• T. Moriwaki, Y. Akahama, H. Kawamura, S. Nakano, K. Takemura, Structural Phase Transition of Rutile-Type MgH2at High Pressures. Journal of the Physical Society of Japan, 75: (2006) 074603.
• D. Moser, G. Baldissin, D.J. Bull, D.J. Riley, I. Morrison, D.K. Ross, W.A. Oates, D. Noreus, The pressure-temperature phase diagram of MgH(2) and isotopic substitution. J Phys Condens Matter, 23: (2011) 305403.
• V. Nayak, U.P. Verma, Phase transition and optoelectronic properties of MgH2. Phase Transitions, 89: (2015) 437-447.
• P. Vajeeston, P. Ravindran, B.C. Hauback, H. Fjellvåg, A. Kjekshus, S. Furuseth, M. Hanfland, Structural stability and pressure-induced phase transitions inMgH2. Physical Review B, 73: (2006).
• L. Zhang, Y. Wang, T. Cui, Y. Li, Y. Li, Z. He, Y. Ma, G. Zou, CaCl2-type high-pressure phase of magnesium hydride predicted byab initiophonon calculations. Physical Review B, 75: (2007).
• Y. Song, Z. Guo, Metastable Mg H 2 phase predicted by first principles calculations. Applied physics letters, 89: (2006) 111911.
• A.A. Bolzan, C. Fong, B.J. Kennedy, C.J. Howard, Structural studies of rutile-type metal dioxides. Acta Crystallographica Section B: Structural Science, 53: (1997) 373-380.
• J. Haines, J. Leger, F. Gorelli, D. Klug, J. Tse, Z. Li, X-ray diffraction and theoretical studies of the high-pressure structures and phase transitions in magnesium fluoride. Physical Review B, 64: (2001) 134110.
• K.J. Kingma, R.E. Cohen, R.J. Hemley, H.-k. Mao, Transformation of stishovite to a denser phase at lower-mantle pressures. Nature, 374: (1995) 243-245.
• H. Öztürk, C. Kürkçü, C. Kürkçü, High-pressure structural phase transitions and intermediate phases of magnesium fluoride. Journal of Alloys and Compounds, 597: (2014) 155-160.
• A. Perakis, D. Lampakis, Y.C. Boulmetis, C. Raptis, High-pressure Raman study of the ferroelastic rutile-to-Ca Cl 2 phase transition in Zn F 2. Physical Review B, 72: (2005) 144108.
• C. Kürkçü, Z. Merdan, H. Öztürk, Pressure-induced phase transitions and structural properties of CoF 2: An ab-initio molecular dynamics study. Solid State Communications, 231: (2016) 17-25.
• C. Kürkçü, Z. Merdan, H. Öztürk, Theoretical calculations of high-pressure phases of NiF2: An ab initio constant-pressure study. Russian Journal of Physical Chemistry A, 90: (2016) 2550-2555.
• J.M. Soler, E. Artacho, J.D. Gale, A. García, J. Junquera, P. Ordejón, D. Sánchez-Portal, The SIESTA method for ab initio order-N materials simulation. Journal of Physics: Condensed Matter, 14: (2002) 2745.
• J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple. Physical review letters, 77: (1996) 3865.
• N. Troullier, J.L. Martins, Efficient pseudopotentials for plane-wave calculations. Physical review B, 43: (1991) 1993.
• H.J. Monkhorst, J.D. Pack, Special points for Brillouin-zone integrations. Physical review B, 13: (1976) 5188.
• M. Parrinello, A. Rahman, Polymorphic transitions in single crystals: A new molecular dynamics method. Journal of Applied physics, 52: (1981) 7182-7190.
• R. Hundt, J.C. SchoÈn, A. Hannemann, M. Jansen, Determination of symmetries and idealized cell parameters for simulated structures. Journal of applied crystallography, 32: (1999) 413-416.
• A. Hannemann, R. Hundt, J. Schön, M. Jansen, A new algorithm for space-group determination. Journal of applied crystallography, 31: (1998) 922-928.
• F. Birch, Finite elastic strain of cubic crystals. Physical Review, 71: (1947) 809.
• F.D. Murnaghan, Finite deformation of an elastic solid. (1967).