Browsing by Author "Al, Selgin"
Now showing items 1-17 of 17
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Ab-initio study of structural, electronic, elastic, phonon properties, and phase transition path of sodium selenite
Kürkçü, Cihan; Al, Selgin; Yamcicier, Cagatay (Elsevier B.V., 2020)The effects of pressure on structural, elastic, electronic, and vibrational properties of NaSe are studied using the SIESTA method. The dimensionless ratio, bulk modulus, elastic constants, Shear and Young modulus, and ... -
Computational investigations of mechanical and dynamical properties of gold-based compounds (X3Au, X = Ti, Zr and V)
Al, Selgin; Arikan, Nihat; Ozduran, Mustafa; Iyigor, Ahmet (ELSEVIER SCIENCE BV, 2018)The structural, elastic, electronic and phonon properties of X3Au (X = Ti, Zr and V) compounds in the A15 structure were obtained in the framework of the density functional theory (DFT) within the generalized gradient ... -
Density functional theory investigation on structural, mechanical, electronic and vibrational properties of Heusler alloys AlXIr2 (X = Co, Cr, Cu, Fe and Zn)
Iyigör, Ahmet; Al, Selgin; Arıkan, Nihat (Elsevier, 2022)This study focuses on the detailed investigation of full-Heusler AlXIr2 (X = Co, Cr, Cu, Fe and Zn) alloys. A first -principal plane-wave pseudopotential method based on density functional theory is adopted. The quantum ... -
Fabrication, characterisation and conductivity measurement of a perovskite-type proton conductor
Al, Selgin (2017)ABO3 perovskite ailesinden olan seramik esaslı malzemeler, gaz ortamına bağlı olarak orta sıcaklıklarda (500-800°C) hem proton hem de oksijen iyonu iletkenlita şıma özelliklerinden ve bunların orta sıcaklık katı oksit yakıt ... -
Hydrogen storage properties, structural analysis, elastic and electronic properties of K2PdH4
Al, Selgin; Kürkçü, Cihan (AIP Publishing, 2021)Density functional theory is adopted to study phase transitions and structural, elastic, and electronic properties of hydrogen storage K2PdH4. First, the structural evolution of K2PdH4 is investigated under high pressure ... -
Investigation of mechanical properties of KCaH3 and KSrH3 orthorhombic perovskite hydrides under high pressure for hydrogen storage applications
Kürkçü, Cihan; Al, Selgin; Yamcicier, Çağatay (Springer Science and Business Media Deutschland GmbH, 2022)First principles calculations have been adopted to explore ground-state and high-pressure properties of KCaH3 and KSrH3 orthorhombic perovskite hydrides for the purpose of solid-state hydrogen storage. Formation enthalpies ... -
Investigations of Structural, Elastic, Electronic and Thermodynamic Properties of X2TiAl Alloys: A Computational Study
Al, Selgin; Arikan, Nihat; Iyigor, Ahmet (WALTER DE GRUYTER GMBH, 2018)First-principle calculations have been adopted in order to reveal and deeply understand the structural, electronic, elastic, thermodynamic, and vibrational properties of full-Heusler X2TiAl (X = Au, Ru, and Zr) alloys in ... -
Kübik AlLiSi yapıdaki XMnSb (X=Au ve Ir) bile şiklerinin yapısal, mekanik ve dinamik özellikleri
Al, Selgin; Arıkan, Nihat (2017)Kübik AlLiSi yapıdaki XMnSb (X =Au ve Ir) bileşiklerinin yapısal, elektronik, elastik ve fonon özellikleri ilk prensip hesaplamalarıyla gerçekleştirildi. Optimize örgü sabiti ve hacim modülü hesaplandı ve mevcut verilerle ... -
Lattice dynamic properties of Rh2XAl (X=Fe and Y) alloys
Al, Selgin; Arikan, Nihat; Demir, Suleyman; Iyigor, Ahmet (ELSEVIER SCIENCE BV, 2018)The electronic band structure, elastic and vibrational spectra of Rh2FeAl and Rh2YAl alloys were computed in detail by employing an ab-initio pseudopotential method and a linear-response technique based on the density-functional ... -
Mechanical, electronic, thermodynamic and vibrational properties of X2MgAl (X = Sc, Ti and Y) from first principles calculations
Arıkan, Nihat; Al, Selgin; Iyigör, Ahmet (Springer, 2022)Due to growing interest to predict and design new potential Heusler alloys by using theoretical calculations and highly functional software, research on Heusler alloys has taken great attention. From this point of view, ... -
MgTiO3Hx and CaTiO3Hx perovskite compounds for hydrogen storage applications
Gencer, Aysenur; Surucu, Gokhan; Al, Selgin (PERGAMON-ELSEVIER SCIENCE LTD, 2019)The first principle calculations are used to investigate hydrogen storage properties of MgTiO3Hx and CaTiO3Hx (x = 0, 3, 6, and 8) perovskite compounds in cubic phase (Pm3 m). In order to examine the stability of these ... -
Modelling of water transport through mixed-ion conducting dense ceramics
Al, Selgin; Song, Feng; Zhang, Guangru (WILEY, 2018)This study develops and demonstrates a model that characterizes defect transports, responsible for water transport within dense ceramics, and calculates the diffusion coefficients for those defects. The multi-species mass ... -
Phase transitions, elastic and electronic properties of hydrogen storage Na2PdH4
Al, Selgin; Kürkçü, Cihan (American Institute of Physics Inc., 2021)Hydrogen can be absorbed by some materials at specific pressures and temperatures. This is extremely important in terms of creating carbon-free and sustainable society. In this work hydrides are good candidates to fulfill ... -
Structural evolution, mechanical, electronic and vibrational properties of high capacity hydrogen storage TiH4
Al, Selgin; Kürkçü, Cihan; Yamcicier, Çağatay (Elsevier Ltd, 2020)Titanium tetra hydride is considered for hydrogen storage purposes. Firstly, formation energy, hydrogen desorption temperature and gravimetric hydrogen density of TiH4 is computed. Secondly, an ab initio constant pressure ... -
Structural, electronic, elastic and thermodynamic properties of hydrogen storage magnesium-based ternary hydrides
Al, Selgin; Iyigör, Ahmet (Elsevier B.V., 2020)In this study, new, lightweight perovskite type hydrides; MgNiH3 (GHD is calculated as ~3.51 wt%) and MgCuH3 (GHD is calculated as ~3.32 wt%) are investigated. Hydrogen storage, structural, elastic, mechanical, electronic ... -
Systematic investigation of physical properties of Mg3XO4 (X = Cr, Mn, Fe, Co, Ni); a computational approach
Al, Selgin; İyigör, Ahmet; Körlü, Ali; Arikan, Nihat (Institute of Physics, 2024)Material development is primarily dependent on their design and theoretical exploration. Density functional theory is a great tool to achieve this goal. Here, Mg3XO4 (X = Cr, Mn, Fe, Co, Ni) are considered in order to ... -
Theoretical investigations of elastic and thermodynamic properties of LiXH4 compounds for hydrogen storage
Al, Selgin (PERGAMON-ELSEVIER SCIENCE LTD, 2019)The clean and environmentally friendly energy demand increases rapidly over the years. Hydrogen has been recognised as one of the best options to satisfy this demand. Utilisation of hydrogen as an energy carrier requires ...
