Durandurdu, Murat
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Durandurdu, M
Durandurdu, M.
Durandurdu, Murat
Durandurdu, M.
Durandurdu, Murat
Job Title
Prof. Dr.
Email Address
murat.durandurdu@agu.edu.tr
Main Affiliation
02.07. Malzeme Bilimi ve Nanoteknoloji Mühendisliği
Status
Current Staff
Website
ORCID ID
Scopus Author ID
Turkish CoHE Profile ID
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WoS Researcher ID
Sustainable Development Goals
7
AFFORDABLE AND CLEAN ENERGY
2
Research Products
Documents
119
Citations
1381
h-index
20
Documents
108
Citations
1344
Scholarly Output
69
Articles
62
Views / Downloads
2558/750
Supervised MSc Theses
0
Supervised PhD Theses
4
WoS Citation Count
262
Scopus Citation Count
264
WoS h-index
7
Scopus h-index
7
Patents
0
Projects
0
WoS Citations per Publication
3.80
Scopus Citations per Publication
3.83
Open Access Source
8
Supervised Theses
4
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| Journal | Count |
|---|---|
| Journal of Non-Crystalline Solids | 21 |
| Philosophical Magazine | 10 |
| Journal of the American Ceramic Society | 10 |
| Computational Materials Science | 6 |
| Materials Chemistry and Physics | 3 |
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Scholarly Output Search Results
Now showing 1 - 10 of 69
Article Citation - WoS: 6Citation - Scopus: 5Amorphous Boron Carbide From Ab Initio Simulations(Elsevier, 2020) Yildiz, Tevhide Ayca; Durandurdu, MuratAn amorphous boron carbide (a-B4C) model is generated by means of ab-initio molecular dynamics calculations within a generalized gradient approximation and its structural, mechanical and electrical features are discussed in details. The mean coordination number of B and C atoms is estimated to be 5.29 and 4.17, respectively. The pentagonal pyramid-like motifs for B atoms, having sixfold coordination, are the main building units in a-B4C and some of which involve with the development of B-12 icosahedra. On the other hand, the fourfold-coordinated units are the leading configurations for C atoms. Surprisingly the formation of C-C bonds is found to be less favorable in the noncrystalline network, compared to the crystal. a-B4C is a semiconducting material having an energy band gap considerably less than that of the crystal. A noticeably decrease in the mechanical properties of B4C is observed by amorphization. Nonetheless a-B4C is categorized as a hard material due to its high Vickers hardness of about 24 GPa.Article Citation - WoS: 1Citation - Scopus: 1Amorphous GaN: Polyamorphism and Crystallization at High Pressure(Elsevier, 2024) Durandurdu, MuratEmploying constant pressure ab initio simulations, we have shed light on the previously unknown high-pressure behavior of amorphous gallium nitride. Our findings reveal a two-step transformation sequence under pressure. The initial transition involves a polyamorphic transformation from a low-density amorphous (LDA) phase to a high-density amorphous (HDA) phase with an average coordination number of 5.4. Upon pressure release, the HDA state partially reverts to a denser amorphous network with a higher coordination number (4.34) compared to the original LDA phase. Further pressurization triggers the crystallization of the HDA state into a rocksalt structure. Remarkably, the electronic structure of the amorphous forms of GaN exhibits insignificant sensitivity to changes in coordination number, maintaining a band gap of approximately 1.7-2.0 eV across all phases.Article Citation - WoS: 3Citation - Scopus: 3Phase Transition of ZrN Under Pressure(Taylor & Francis Ltd, 2019) Durandurdu, MuratA first principles constant pressure approach is carried out to probe the high-pressure behaviour of the rocksalt (RS) structured zirconium nitride (ZrN). The existence of first order reconstructive phase transition from the RS crystal to a CsCl-type crystal is, for the first time, established throughout the simulations. Upon decompression, the CsCl type phase converts back to the original RS structure by following the same transformation mechanism, suggesting a reversible phase transformation in ZrN. The RS-to-CsCl phase change is additionally considered through the thermodynamic theorem and projected to take place at around 225 GPa in experiments. The structural parameters and mechanical properties computed are found to be comparable with some of the previous findings. Additionally, we investigate the response of ZrN to uniaxial compression and tension stresses. The uniaxial stresses initially lead to a tetragonal modification of the simulation box having an I4/mmm symmetry and subsequently structural failure that is expected to occurs at about -10 and 15 GPa in experiments.Article Citation - WoS: 5Citation - Scopus: 5Amorphous Silicon Hexaboride at High Pressure(Taylor & Francis Ltd, 2020) Durandurdu, MuratWe investigate the pressure-induced structural phase transformation of amorphous silicon hexaboride (a-SiB6) using a constant pressure first principles approach. a-SiB6 is found to undergo a gradual phase transformation to a high-density amorphous phase (HDA) in which the average coordination number of both B and Si atoms is about 6. The HDA phase consists of differently coordinated motifs ranging from 4 to 8. B-12 icosahedra are found to persist during compression of a-SiB6 and the structural modifications primarily occur around Si atoms and in the regions linking pentagonal pyramid-like configurations to each other. Upon pressure release, an amorphous structure, similar to the uncompressed one, is recovered, indicating a reversible amorphous-to-amorphous phase change in a-SiB6. When the electronic structure is considered, the HDA phase is perceived to have a wider forbidden band gap than the uncompressed one.Article Pressure-Driven Structural Evolution of Amorphous InN(Elsevier, 2025) Durandurdu, MuratThrough constant-pressure ab initio simulations, we have uncovered high-pressure phase transformations in amorphous indium nitride for the first time. Our results reveal a distinct two-step progression under compression. Initially, a polyamorphic transition occurs, where the low-density amorphous (LDA) phase transforms into a high-density amorphous (HDA) phase. This HDA structure remains stable in some pressure range and then crystallization initiates, leading to a rocksalt configuration. Upon decompression, the HDA phase reverts to an amorphous network with a slightly higher density and coordination number than the initial LDA state.Article Pressure-Induced Quenchable Superhard Tetrahedral Amorphous Phase of BC4N(Wiley, 2025) Durandurdu, MuratThe high-pressure behavior of an amorphous boron carbon nitride (BC4N) composition is investigated using constant-pressure ab initio molecular dynamics simulations. A first-order phase transformation into a tetrahedral amorphous phase with a high fraction of sp3 bonding is observed. This tetrahedral phase is quenchable and exhibits ultra-high incompressibility and a high Vickers hardness (46 GPa), placing it firmly in the category of superhard materials, comparable to tetrahedral amorphous carbon. Tetrahedral amorphous BC4N demonstrates semiconducting behavior with a narrow bandgap of 0.4 eV, making it suitable for applications requiring both mechanical robustness and moderate electronic conductivity. Thermodynamic analyses confirm the likelihood of a first-order sp2-to-sp3 transition, suggesting that such a transformation could occur around 29 GPa under experimental conditions.Article Citation - WoS: 7Citation - Scopus: 7Atomic Structure of Amorphous CDO from First Principles Simulations(Elsevier Science Bv, 2015) Durandurdu, MuratAmorphous CdO (a-CdO) is obtained by cooling the liquid at a sufficiently fast cooling rate using first-principles simulations. The topology of the amorphous model is examined using a variety of analyzing techniques. The local structural arrangement of a-CdO is found to be partially similar to that of crystalline phase. The model is chemically ordered but consists of a significant amount of coordination defects. a-CdO is predicted to be a semiconductor with a band gap energy less than the crystalline state. It is likely that a-CdO might serve as a novel electronic material. (C) 2015 Elsevier B.V. All rights reserved.Article Citation - WoS: 23Citation - Scopus: 23Pressure-Induced Amorphization of MOF-5: A First Principles Study(Wiley-VCH Verlag GmbH, 2018) Erkartal, Mustafa; Durandurdu, Murat; Erkartal, Mustafa; Durandurdu, MuratAmorphous metal-organic frameworks (MOFs) and the amorphization of crystalline MOFs under mechanical stimuli are attracting considerable interest in last few years. However, we still have limited knowledge on their atomic arrangement and the physical origin of crystalline-to-amorphous phase transitions under mechanical stimuli. In this study, ab initio simulations within a generalized gradient approximation are carried out to investigate the high-pressure behavior of MOF-5. Similar to the previous experimental findings, a pressure-induced amorphization is observed at 2 GPa through the simulations. The phase transformation is an irreversible first order transition and accompanied by around 68% volume collapse. Remarkably, the transition arises from local distortions and, contrary to previous suggestions, does not involve any bond breaking and formation. Additionally, a drastic band gap closure is perceived for the amorphous state. This study has gone some way towards enhancing our understanding of pressure-induced amorphization in MOFs.Article Citation - WoS: 2Citation - Scopus: 2Possible Boron-Rich Amorphous Silicon Borides From Ab Initio Simulations(Springer, 2023) Karacaoglan, Aysegul Ozlem Cetin; Durandurdu, MuratContextBy means of ab initio molecular dynamics simulations, possible boron-rich amorphous silicon borides (BnSi1-n, 0.5 <= n <= 0.95) are generated and their microstructure, electrical properties and mechanical characters are scrutinized in details. As expected, the mean coordination number of each species increases progressively and more closed packed structures form with increasing B concentration. In all amorphous models, pentagonal pyramid-like configurations are observed and some of which lead to the development of B-12 and B11Si icosahedrons. It should be noted that the B11Si icosahedron does not form in any crystalline silicon borides. Due to the affinity of B atoms to form cage-like clusters, phase separations (Si:B) are perceived in the most models. All simulated amorphous configurations are a semiconducting material on the basis of GGA+U calculations. The bulk modulus of the computer-generated amorphous compounds is in the range of 90 GPa to 182 GPa. As predictable, the Vickers hardness increases with increasing B content and reaches values of 25-33 GPa at 95% B concentration. Due to their electrical and mechanical properties, these materials might offer some practical applications in semiconductor technologies.MethodThe density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations were used to generate B-rich amorphous configurations.Article Amorphous Silicon Nanoparticles and Silicon Nanoglasses From Ab Initio Simulations(Springer, 2024) Bolat, Suleyman; Durandurdu, MuratThe structural and electrical characteristics of spherical amorphous silicon nanoparticles (Si-NPs) with radii ranging from 9 to 15 & Aring;, and silicon nanoglasses (Si-NGs) formed by compressing identical-sized Si-NPs, are being investigated for the first-time using ab initio simulations. Analysis reveals predominantly fourfold coordination within Si-NPs, accompanied by noticeable coordination defects. The prevalence of fourfold coordination increases with increasing Si-NP size. Si-NGs, while exhibiting similar dominant fourfold coordination, possess a small fraction of coordination defects (5-8%) primarily concentrated at the interfaces of compressed Si-NPs. Si-NGs are found to have a more open structure compared to amorphous Si. This structural variation, along with observed distortions within Si-NGs, is hypothesized to contribute to a significant narrowing of their band gaps relative to amorphous Si.
