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Article Citation - WoS: 1Citation - Scopus: 1Ab Initio Study of Boron-Rich Amorphous Boron Carbides(Wiley, 2023) Yildiz, Tevhide Ayca; Durandurdu, Murat; 01. Abdullah Gül University; 02.07. Malzeme Bilimi ve Nanoteknoloji Mühendisliği; 02. Mühendislik FakültesiAmorphous boron carbide compositions having high B contents (BxC1-x, 0.50 <= x <= 0.95) are systematically created by way of ab initio molecular dynamics calculations, and their structural, electrical, and mechanical characteristics are inclusively investigated. The coordination number of both B and C atoms increases progressively with increasing B/C ratio and more close-packed materials having pentagonal pyramid motifs form. An amorphous diamond-like local arrangement is found to be dominant up to 65% B content, and beyond this content, a mixed state of amorphous diamond- and B-like structures is perceived in the models because sp(3) hybridization around C atoms is still leading one for all compositions. The pentagonal pyramid motifs around C atoms are anticipated to appear beyond 65% content. The intericosahedral linear C-B-C chains do not form in any model. All amorphous boron carbides are semiconducting materials. The mechanical properties gradually increase with increasing B concentration, and some amorphous compositions are proposed to be hard materials on the basis of their Vickers hardness estimation.Article Achieving Extreme Solubility and Green Solvent-Processed Organic Field-Effect Transistors: A Viable Asymmetric Functionalization of [1]Benzothieno[3,2-B][1]Benzothiophenes(American Chemical Society, 2025) Yıldız, T.A.; Deneme, İ.; Usta, H.; 01. Abdullah Gül University; 10. Rektörlük; 02.07. Malzeme Bilimi ve Nanoteknoloji Mühendisliği; 02. Mühendislik FakültesiNovel structural engineering strategies for solubilizing high-mobility semiconductors are critical, which enables green solvent processing for eco-friendly, sustainable device fabrication, and unique molecular properties. Here, we introduce a viable asymmetric functionalization approach, synthesizing monocarbonyl [1]benzothieno[3,2-b][1]benzothiophene molecules on a gram scale in two transition-metal-free steps. An unprecedented solubility of up to 176.0 mg·mL–1(at room temperature) is achieved, which is the highest reported to date for a high-performance organic semiconductor. The single-crystal structural analysis reveals a herringbone motif with multiple edge-to-face interactions and nonclassical hydrogen bonds involving the carbonyl unit. The asymmetric backbones adopt an antiparallel arrangement, enabling face-to-face π-π interactions. The mono(alkyl-aryl)carbonyl-BTBT compound, m-C6PhCO-BTBT enables formulations in varied green solvents, including acetone and ethanol, all achieving p-channel top-contact/bottom-gate OFETs in ambient conditions. Charge carrier mobilities of up to 1.87 cm2/V·s (μeff≈ 0.4 cm2/V·s; Ion/Ioff≈ 107–108) were achieved. To the best of our knowledge, this is one of the highest OFET performances achieved using a green solvent. Hansen solubility parameters (HSP) analysis, combined with Scatchard–Hildebrand regular solution theory and single-crystal packing analysis, elucidates this exceptional solubility and reveals unique relationships between molecular structure, interaction energy densities, cohesive energetics, and solute–solvent distances (Ra). An optimal solute–green solvent interaction distance in HSP space proves critical for green solvent-processed thin-film properties. This asymmetric functionalization approach, with demonstrated unique solubility insights, provides a foundation for designing green solvent-processable π-conjugated systems, potentially advancing innovation in sustainable (opto)electronics and bioelectronics. © 2025 Elsevier B.V., All rights reserved.Article Citation - WoS: 15Citation - Scopus: 20Adaptive Fault Detection Scheme Using an Optimized Self-Healing Ensemble Machine Learning Algorithm(China Electric Power Research inst, 2022) Yavuz, Levent; Soran, Ahmet; Onen, Ahmet; Li, Xiangjun; Muyeen, S. M.; 01. Abdullah Gül UniversityThis paper proposes a new cost-efficient, adaptive, and self-healing algorithm in real time that detects faults in a short period with high accuracy, even in the situations when it is difficult to detect. Rather than using traditional machine learning (ML) algorithms or hybrid signal processing techniques, a new framework based on an optimization enabled weighted ensemble method is developed that combines essential ML algorithms. In the proposed method, the system will select and compound appropriate ML algorithms based on Particle Swarm Optimization (PSO) weights. For this purpose, power system failures are simulated by using the PSCAD-Python co-simulation. One of the salient features of this study is that the proposed solution works on real-time raw data without using any pre-computational techniques or pre-stored information. Therefore, the proposed technique will be able to work on different systems, topologies, or data collections. The proposed fault detection technique is validated by using PSCAD-Python co-simulation on a modified and standard IEEE-14 and standard IEEE-39 bus considering network faults which are difficult to detect.Conference Object Advantage of Co-Culture Strategy for Targeted Cancer Treatment and in Vitro Studies(Elsevier, 2021) Ulu, G. T.; Bayram, N. N.; Isoglu, S. Dincer; Baran, Y.; 01. Abdullah Gül University; 04. Yaşam ve Doğa Bilimleri Fakültesi; 04.01. BiyomühendislikArticle Citation - WoS: 23Citation - Scopus: 22The Age Structure, Stringency Policy, Income, and Spread of Coronavirus Disease 2019: Evidence From 209 Countries(Frontiers Media S.A., 2021) Bilgili, Faik; Dundar, Munis; Kuskaya, Sevda; Lorente, Daniel Balsalobre; Unlu, Fatma; Gencoglu, Pelin; Mugaloglu, Erhan; 01. Abdullah Gül UniversityThis article aims at answering the following questions: (1) What is the influence of age structure on the spread of coronavirus disease 2019 (COVID-19)? (2) What can be the impact of stringency policy (policy responses to the coronavirus pandemic) on the spread of COVID-19? (3) What might be the quantitative effect of development levelincome and number of hospital beds on the number of deaths due to the COVID-19 epidemic? By employing the methodologies of generalized linear model, generalized moments method, and quantile regression models, this article reveals that the shares of median age, age 65, and age 70 and older population have significant positive impacts on the spread of COVID-19 and that the share of age 70 and older people in the population has a relatively greater influence on the spread of the pandemic. The second output of this research is the significant impact of stringency policy on diminishing COVID-19 total cases. The third finding of this paper reveals that the number of hospital beds appears to be vital in reducing the total number of COVID-19 deaths, while GDP per capita does not affect much the level of deaths of the COVID-19 pandemic. Finally, this article suggests some governmental health policies to control and decrease the spread of COVID-19.Article Citation - WoS: 114Citation - Scopus: 190AI-Based Fog and Edge Computing: A Systematic Review, Taxonomy and Future Directions(Elsevier, 2023) Iftikhar, Sundas; Gill, Sukhpal Singh; Song, Chenghao; Xu, Minxian; Aslanpour, Mohammad Sadegh; Toosi, Adel N.; Uhlig, Steve; 01. Abdullah Gül UniversityResource management in computing is a very challenging problem that involves making sequential decisions. Resource limitations, resource heterogeneity, dynamic and diverse nature of workload, and the unpredictability of fog/edge computing environments have made resource management even more challenging to be considered in the fog landscape. Recently Artificial Intelligence (AI) and Machine Learning (ML) based solutions are adopted to solve this problem. AI/ML methods with the capability to make sequential decisions like reinforcement learning seem most promising for these type of problems. But these algorithms come with their own challenges such as high variance, explainability, and online training. The continuously changing fog/edge environment dynamics require solutions that learn online, adopting changing computing environment. In this paper, we used standard review methodology to conduct this Systematic Literature Review (SLR) to analyze the role of AI/ML algorithms and the challenges in the applicability of these algorithms for resource management in fog/edge computing environments. Further, various machine learning, deep learning and reinforcement learning techniques for edge AI management have been discussed. Furthermore, we have presented the background and current status of AI/ML-based Fog/Edge Computing. Moreover, a taxonomy of AI/ML-based resource management techniques for fog/edge computing has been proposed and compared the existing techniques based on the proposed taxonomy. Finally, open challenges and promising future research directions have been identified and discussed in the area of AI/ML-based fog/edge computing.Article Citation - Scopus: 46Air-Stable, Nanostructured Electronic and Plasmonic Materials From Solution-Processable, Silver Nanocrystal Building Blocks(American Chemical Society service@acs.org, 2014) Fafarman, Aaron T.; Hong, Sunghoon; Oh, Soongju; Caglayan, Humeyra; Ye, Xingchen; Diroll, Benjamin T.; Kagan, Cherie R.; 01. Abdullah Gül UniversityHerein we describe a room-temperature, chemical process to transform silver nanocrystal solids, deposited from colloidal solutions, into highly conductive, corrosion-resistant, optical and electronic materials with nanometer-scale architectures. After assembling the nanocrystal solids, we treated them with a set of simple, compact, organic and inorganic reagents: ammonium thiocyanate, ammonium chloride, potassium hydrogen sulfide, and ethanedithiol. We find that each reagent induces unique changes in the structure and composition of the resulting solid, giving rise to films that vary from insulating to, in the case of thiocyanate, conducting with a remarkably low resistivity of 8.8 × 10-6 ·cm, only 6 times that of bulk silver. We show that thiocyanate mediates the spontaneous sintering of nanocrystals into structures with a roughness of less than 1/10th of the wavelength of visible light. We demonstrate that these solution-processed, low-resistivity, optically smooth films can be patterned, using imprint lithography, into conductive electrodes and plasmonic mesostructures with programmable resonances. We observe that thiocyanate-treated solids exhibit significantly retarded atmospheric corrosion, a feature that dramatically increases the feasibility of employing silver for electrical and plasmonic applications. © 2014 American Chemical Society. © 2014 Elsevier B.V., All rights reserved.Article Citation - WoS: 35Citation - Scopus: 39AirBNB and COVID-19: Space-Time Vulnerability Effects in Six World-Cities(Elsevier Sci Ltd, 2022) Kourtit, Karima; Nijkamp, Peter; Osth, John; Turk, Umut; 01. Abdullah Gül University; 03.02. Ekonomi; 03. Yönetim Bilimleri FakültesiThis study examines the COVID-19 vulnerability and subsequent market dynamics in the volatile hospitality market worldwide, by focusing in particular on individual Airbnb bookings-data for six world-cities in various continents over the period January 2020-August 2021. This research was done by: (i) looking into factual survival rates of Airbnb accommodations in the period concerned; (ii) examining place-based impacts of intracity location on the economic performance of Airbnb facilities; (iii) estimating the price responses to the pandemic by means of a hedonic price model. In our statistical analyses based on large volumes of time- and space-varying data, multilevel logistic regression models are used to trace `corona survivability footprints' and to estimate a hedonic price-elasticity-of-demand model. The results reveal hardships for the Airbnb market as a whole as well as a high volatility in prices in most cities. Our study highlights the vulnerability and `corona echoeffects' on Airbnb markets for specific accommodation segments in several large cities in the world. It adds to the tourism literature by testing the geographic distributional impacts of the corona pandemic on customers' choices regarding type and intra-urban location of Airbnb accommodations.Article Citation - WoS: 3Citation - Scopus: 3Alantolactone Ameliorates Graft Versus Host Disease in Mice(Elsevier, 2024) Odabas, Gul Pelin; Aslan, Kubra; Suna, Pinar Alisan; Kendirli, Perihan Kader; Erdem, Serife; Cakir, Mustafa; Unal, Ekrem; 01. Abdullah Gül UniversityThe anti-inflammatory and immunosuppressive drugs which are used in the treatment of Graft-versus-Host Disease (GVHD) have limited effects in controlling the severity of the disease. In this study, we aimed to investigate the prophylactic effect of Alantolactone (ALT) in a murine model of experimental GVHD. The study included 4 BALB/c groups as hosts: Naive (n = 7), Control GVHD (n = 16), ALT-GVHD (n = 16), and Syngeneic transplantation (n = 10). Busulfan (20 mg/kg/day) for 4 days followed by cyclophosphamide (100 mg/kg/day) were administered for conditioning. Allogeneic transplantation was performed with cells collected from mismatched female C57BL/6, and GVHD development was monitored by histological and flow cytometric assays. Additionally, liver biopsies were taken from GVHD patient volunteers between ages 2-18 (n = 4) and non-GVHD patients between ages 2-50 (n = 5) and cultured ex vivo with ALT, and the supernatants were used for ELISA. ALT significantly ameliorated histopathological scores of the GVHD and improved GVHD clinical scores. CD8+ T cells were shown to be reduced after ALT treatment. More importantly, ALT treatment skewed T cells to a more naive phenotype (CD62L+ CD44-). ALT did not alter Treg cell number or frequency. ALT treatment appears to suppress myeloid cell lineage (CD11c+). Consistent with reduced myeloid lineage, liver and small intestine levels of GM-CSF were reduced in ALT-treated mice. IL-6 gene expression was significantly reduced in the intestinal tissue. Ex vivo ALT-treated liver biopsy samples from GVHD patients showed a trend of decrease in proinflammatory cytokines but there was no statistical significance. Collectively, the data indicated that ALT may have immunomodulatory actions in a preclinical murine GVHD model.Article Citation - WoS: 80Citation - Scopus: 90Alkali Activation of Mortars Containing Different Replacement Levels of Ground Granulated Blast Furnace Slag(Elsevier Sci Ltd, 2012) Bilim, Cahit; Atis, Cengiz Duran; 01. Abdullah Gül UniversityThe aim of the present study is to investigate some properties of alkali-activated mortars containing slag at different replacement levels. Ground granulated blast furnace slag was used at 0%, 20%, 40%, 60%, 80% and 100% replacement by weight of cement, and liquid sodium silicate having three different Na dosages was chosen as the alkaline activator. In this research, carbonation resistance measurements and compressive and flexural strength tests were performed on the mortar specimens with size of 40 x 40 x 160 mm. The findings obtained from the tests showed that carbonation depth values of the mortars decreased with the increase of activator dosage. Additionally, compressive and flexural strength values increased with the increase in activator concentration and slag replacement level. Portland cement/slag mortars activated by liquid sodium silicate exhibited lower strength than the slag alone activated by the same activator. (C) 2011 Elsevier Ltd. All rights reserved.Article Citation - WoS: 12Citation - Scopus: 12All-Surface Induction Heating With High Efficiency and Space Invariance Enabled by Arraying Squircle Coils in Square Lattice(IEEE-Inst Electrical Electronics Engineers Inc, 2018) Kilic, Veli Tayfun; Unal, Emre; Yilmaz, Namik; Demir, Hilmi Volkan; 01. Abdullah Gül University; 02. Mühendislik Fakültesi; 02.05. Elektrik & Elektronik MühendisliğiThis paper reports an all-surface induction heating system that enables efficient heating at a constant speed all over the surface independent of the specific location on the surface. In the proposed induction system, squircle coils are placed tangentially in a two-dimensional square lattice as opposed to commonly used hexagonal packing. As a proof-of-concept demonstration, a simple model setup was constructed using a 3 x 3 coil array along with a steel plate to be inductively heated. To model surface heating, a set of six locations for the plate was designated considering symmetry points. For all of these cases, power dissipated by the system and the plate's transient heating were recorded. Independent from the specific plate position, almost equal heating speeds were measured for the similar levels of dissipated energies in the system. Using full three-dimensional electromagnetic solutions, the experimental results were also verified. The findings indicate that the proposed system is proved to enable energy efficient space-invariant heating in all-surface induction hobs.Article Citation - Scopus: 1Alzheimer Disease Associated Loci: APOE Single Nucleotide Polymorphisms in Marmara Region(MDPI, 2024) Ismail, Aya Badeea; Dundar, Mehmet Sait; Erguzeloglu, Cemre Ornek; Ergoren, Mahmut Cerkez; Alemdar, Adem; Sag, Sebnem Ozemri; Temel, Sehime Gulsun; 01. Abdullah Gül UniversityAlzheimer's disease (AD) is a major global health challenge, especially among individuals aged 65 or older. According to population health studies, Turkey has the highest AD prevalence in the Middle East and Europe. To accurately determine the frequencies of common and rare APOE single nucleotide polymorphisms (SNPs) in the Turkish population residing in the Marmara Region, we conducted a retrospective study analyzing APOE variants in 588 individuals referred to the Bursa Uludag University Genetic Diseases Evaluation Center. Molecular genotyping, clinical exome sequencing, bioinformatics analysis, and statistical evaluation were employed to identify APOE polymorphisms and assess their distribution. The study revealed the frequencies of APOE alleles as follows: epsilon 4 at 9.94%, epsilon 2 at 9.18%, and epsilon 3 at 80.68%. The gender-based analysis in our study uncovered a tendency for females to exhibit a higher prevalence of mutant genotypes across various SNPs. The most prevalent haplotype observed was epsilon 3/epsilon 3, while rare APOE SNPs were also identified. These findings align with global observations, underscoring the significance of genetic diversity and gender-specific characteristics in comprehending health disparities and formulating preventive strategies.Article Citation - WoS: 6Citation - Scopus: 5Amorphous BC5 From First Principles Calculations(Elsevier, 2022) Durandurdu, Murat; 01. Abdullah Gül University; 02.07. Malzeme Bilimi ve Nanoteknoloji Mühendisliği; 02. Mühendislik FakültesiA boron-substituted amorphous graphite (BC5) network is generated using a first principles molecular dynamics simulation and its atomic structure and electrical and mechanical properties are discussed in details. The network has a layered structure with primarily hexagonal (six membered) rings and its average coordination is about 3.0. The material is a solid solution having a minor amount of B-B homopolar bonds. It is structurally different from the BC5 crystal or monolayers proposed in the literature. The model is a semimetal material based on a generalized gradient approximation with the Hubbard correction (GGA+U) calculation. When its mechanical properties are concerned, they are comparable with those of graphite or amorphous graphite.Article Citation - WoS: 3Citation - Scopus: 3Amorphous Boron Arsenide(Elsevier, 2019) Durandurdu, Murat; 01. Abdullah Gül University; 02.07. Malzeme Bilimi ve Nanoteknoloji Mühendisliği; 02. Mühendislik FakültesiThe short-range order and electrical properties of amorphous boron arsenide (BAs) are evaluated by means of ab initio molecular dynamics simulations. The amorphous model is obtained from the fast solidification of the BAs melt and consists of B-rich and As-rich domains. The average coordination number of B- and As-atoms are found as 4.97 and 3.34, respectively. B-atoms have a tendency to form pentagonal pyramidal-like configurations as commonly seen in boron or boron rich materials. Yet B-12 molecules do not develop in the system but the formation of a B-10 cluster is perceived in the network. On the other hand, As-atoms have a trend to structure chain-like motifs and four-membered rings. Amorphization yield about 31% volume expansion in the amorphous network. All these findings reveal that the model shows strong chemical disorder and its short-range order is considerably different than that of the crystal. Amorphization-induced metallization is proposed for BAs.Article Citation - WoS: 2Citation - Scopus: 2Amorphous Boron Carbonitride (BC4N) From Ab Initio Simulations(Elsevier, 2024) Durandurdu, Murat; 01. Abdullah Gül University; 02.07. Malzeme Bilimi ve Nanoteknoloji Mühendisliği; 02. Mühendislik FakültesiThis study utilizes ab initio molecular dynamics simulations to explore the structure and properties of amorphous boron carbonitride (a-BC4N). A 432-atom model, generated via a conventional melt-and-quench technique, exhibits a graphite-like structure with all elements possessing an average coordination number of about 3.0. C atoms dominate within individual layers, interspersed with distinct BN domains. This atomic arrangement deviates considerably from that proposed for crystalline BC4N structures. Despite this structural variation, the aBC4N model is likely a narrow band gap semiconductor (0.15 eV), similar to its crystalline counterparts. In terms of mechanical properties, a-BC4N demonstrates similarities with various layered materials while exhibiting a notably larger bulk modulus.Article Citation - WoS: 2Citation - Scopus: 2Amorphous Boron Phosphide: An Ab Initio Investigation(Elsevier, 2021) Bolat, Suleyman; Durandurdu, Murat; 01. Abdullah Gül University; 02.07. Malzeme Bilimi ve Nanoteknoloji Mühendisliği; 02. Mühendislik FakültesiWe generate a structural model of amorphous boron phosphide (BP) by quenching the melt via ab initio molecular dynamics calculations and compare it structurally and electrically with the crystal. We find that both phases of BP have a significantly different short-range order. Namely, the amorphous network presents strong chemical disorder and structural defects. P-atoms form only undercoordinated defects while B atoms present both undercoordinated and overcoordinated defects. The mean coordination number of B and P atoms is 4.17 and 3.69, correspondingly. Some of overcoordinated B atoms with chemical disorder yield the formation of pentagonal-pyramid-like motifs and a cage-like B10 cluster in the amorphous network. About 13 % volume expansion is observed by amorphization, probably due to the low-coordinated structural defects. The amorphous configuration is semiconductor as in the crystal but has a smaller energy band gap.Article Citation - WoS: 4Citation - Scopus: 4Amorphous Boron Suboxide(Wiley, 2019) Durandurdu, Murat; 01. Abdullah Gül University; 02.07. Malzeme Bilimi ve Nanoteknoloji Mühendisliği; 02. Mühendislik FakültesiWe study the atomic structure and the electronic and mechanical properties of amorphous boron suboxide (B6O) using an ab initio molecular dynamic technique. The amorphous network is attained from the rapid solidification of the melt and found to consist of boron and oxygen-rich regions. In the boron-rich regions, boron atoms form mostly perfect or imperfect pentagonal pyramid-like configurations that normally yield the construction of ideal and incomplete B-12 molecules in the model. In addition to the B-12 molecules, we also observe the development of a pentagonal bipyramid (B-7) molecule in the noncrystalline structure. In the oxygen-rich regions, on the other hand, boron and oxygen atoms form threefold and twofold coordinated motifs, respectively. The boron-rich and oxygen-rich regions indeed represent structurally the characteristic of amorphous boron and boron trioxide (B2O3). The amorphous phase possesses a small band gap energy with respect to the crystal. On the bases of the localization of the tail states, we suggest that the p-type doping might be more convenient than the n-type doping in amorphous B6O. Bulk modulus and Vickers hardness of the noncrystalline configuration is estimated are be 106 and 13-18 GPa, respectively, which are noticeably less than those of the crystalline structure. Such a noticeable decrease in the mechanical properties is attributed to the presence of open structured B2O3 glassy domains in the amorphous model.Article Citation - WoS: 3Citation - Scopus: 3Amorphous Carbon Nitride (C3N4)(Elsevier, 2024) Durandurdu, Murat; 01. Abdullah Gül University; 02.07. Malzeme Bilimi ve Nanoteknoloji Mühendisliği; 02. Mühendislik FakültesiThis detailed investigation employs an ab initio approach to explore the atomic structure and electronic properties of an amorphous carbon nitride (C3N4) model. The model, designed with an exact 3:4 ratio, is based on an amorphous boron nitride configuration. The study reveals crucial insights into the mean coordination number for C and N atoms within the amorphous structure. With values of 2.95 for C atoms and 2.21 for N atoms, these coordination numbers closely resemble those observed in graphite -like crystals. The local structure of the amorphous network exhibits similarities to the triazine-based graphitic C3N4 crystal and is notably devoid of homopolar bonds. The estimated band gap for the amorphous C3N4 model is 1.2 eV, representing a significant reduction compared to the crystal structure, which exhibits a band gap of about 2.93 eV as determined through GGA+U calculations.Article Citation - WoS: 1Citation - Scopus: 1Amorphous Magnesium Silicide(Elsevier, 2018) Durandurdu, Murat; 01. Abdullah Gül University; 02.07. Malzeme Bilimi ve Nanoteknoloji Mühendisliği; 02. Mühendislik FakültesiA first principles molecular dynamics technique is employed to generate an amorphous magnesium silicide (Mg2Si) model from its liquid state and its structural, electrical and mechanical features are disclosed for the first time. Si atoms form predominantly the standard square dodecahedron-like and the tri-capped trigonal prism-like configurations while Mg atoms arrange themselves primarily in higher coordinated crystal-like and icosahedrallike polyhedrons. The mean coordination number of Mg and Si is estimated to be similar to 12.84 and similar to 8.2, respectively. Si-Si homopolar bonds are also presented in the amorphous network, in contrast to the crystal. Based on our findings, we propose that the amorphous model has a short-range order, quite different than that of the anti fluorite Mg2Si crystal but similar to that of metallic glasses. The different local structure of the amorphous state yields distinct electronic and mechanical properties, relative to the crystal. Within the known limitation of DFT-GGA simulations, the amorphous Mg2Si is found to be semimetal though the anti-fluorite structure is semiconductor. Furthermore, amorphous Mg2Si is predicted to be less brittle than the crystal structure. Since the potential use of the Mg2Si crystal as a biodegradable implant material is hindered because of its brittle behavior, here we propose that amorphous or nanoglass forms might eliminate this limitation of Mg2Si and hence it can serve as an implant material in near future.Article Citation - WoS: 2Citation - Scopus: 2Amorphous Silicon Triboride: A First Principles Study(Elsevier, 2020) Ozlem, Aysegul; Karacaoglan, Cetin; Durandurdu, Murat; 01. Abdullah Gül University; 02.07. Malzeme Bilimi ve Nanoteknoloji Mühendisliği; 02. Mühendislik FakültesiUsing ab initio molecular dynamics simulations, an amorphous silicon triboride (a-SiB3) network is generated and its atomic structure, electronic features and mechanical properties are compared with those of the crystal. The average coordination number of B and Si atoms in a-SiB3 is found as 5.8 and 4.6, correspondingly, close to 6.0 (B atom) and 5.0 (Si atom) in the crystal. A careful investigation reveals partial structural similarities around B atoms but not around Si atoms in both phases of SiB3. The presence of B-12, B11Si and B-10 molecules is witnessed in a-SiB3. The last two molecules, however, do not exist in the crystal. a-SiB3 is a semiconducting material. The bulk modulus of the ordered and disordered structures is projected to be 151 GPa and 131 GPa, respectively. The Vickers hardness of a-SiB3 is calculated to be similar to 13-15 GPa, less than similar to 20-25 GPa estimated for the crystal.
