Mühendislik Fakültesi

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94.8 Km-Range Direct Detection Fiber Optic Distributed Acoustic Sensor
(IEEE, 345 E 47TH ST, NEW YORK, NY 10017 USA, 01.01.2019) Uyar, Faruk; Onat, Talha; Unal, Canberk; Unal, Canberk; Ozdur, Ibrahim; Ozbay, Ekmel; 0000-0003-3552-1650; AGÜ, Mühendislik Fakültesi, Elektrik - Elektronik Mühendisliği Bölümü
This work demonstrates an ultra-long range direct detection fiber optic distributed acoustic sensor which can detect vibrations at a distance of 94.8 km with 10 m resolution along the sensing fiber. (C) 2019 The Author(s)
Ab initio simulation of amorphous BC3
(Elsevier B.V., 2020) Durandurdu M.; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü
We report the structural and electrical properties of an amorphous BC3 model based on ab initio molecular dynamics simulations. The amorphous network is achieved from the melt and has a layer-like structure consisting of mainly hexagonal (six membered) rings as in the crystal. However, the distribution of boron atoms in the noncrystalline configuration appears to differ significantly from that of boron atoms in the crystal. The network is a solid solution and has randomly distributed nanosized graphene-like domains at each layer. Boron atoms have a tendency to form more overcoordinated defects involving with boron-boron homopolar bond(s). The mean coordination of boron and carbon atoms is 3.2 and 3.0, respectively. Interestingly the amorphous configuration is found to have a slightly higher density and bulk modulus than the crystal, which are attributed to the existence of overcoordinated units in the amorphous state. Based on the localization of the band tail states, noncrystalline BC3 is speculated to be a semiconducting material.
Ab initio study of boron-rich amorphous boron carbides
(WILEY, 2023) Yıldız, Tevhide Ayça; Durandurdu, Murat; 0000-0001-5636-3183; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü; Yıldız, Tevhide Ayça; Durandurdu, Murat
Amorphous 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 sp3 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.
Absolute phase noise analysis of a harmonically modelocked semiconductor laser
(Optica Publishing Group (formerly OSA), 2017) Ozharar, Sarper; Ozdur, Ibrahim; 0000-0001-6452-0804; AGÜ, Mühendislik Fakültesi, Elektrik - Elektronik Mühendisliği Bölümü; Ozdur, Ibrahim
We have designed and built a fiber coupled semiconductor laser at 1550 nm, which is harmonically mode-locked at 10 GHz by an external RF oscillator. The absolute phase noise of the laser is measured and discussed for two different cavity lengths.
Absorption enhancement by semi-cylindrical-shell-shaped structures for an organic solar cell application
(OPTICAL SOC AMER, 2010 MASSACHUSETTS AVE NW, WASHINGTON, DC 20036 USA, 2020) Hah, Dooyoung; 0000-0002-1290-0597; AGÜ, Mühendislik Fakültesi, Elektrik - Elektronik Mühendisliği Bölümü
Organic solar cells are attractive for various applications with their flexibility and low-cost manufacturability. In order to increase their attractiveness in practice, it is essential to improve their energy conversion efficiency. In this work, semi-cylindrical-shell-shaped structures are proposed as one of the approaches, aiming at absorption enhancement in an organic solar cell. Poly(3-hexylthiophene-2,5-diyl) blended with indene-C60 bisadduct (P3HT:ICBA) is considered as the active layer. Light coupling to the guided modes and a geometrical advantage are attributed to this absorption enhancement. Finite-difference time-domain methods and finite element analysis are used to examine the absorption spectra for two types of devices, i.e., a debossed type and an embossed type. It is shown that absorption enhancement increases as the radius of the cylinder increases, but reaches a saturation at about 4-mu m radius. The average absorption enhancement with an active layer thickness of 200 nm and radius of 4 mu m, and for incidence angles between 0 degrees and 70 degrees, is found as 51%-52% for TE-polarized input and as 30%-33% for TM-polarized input when compared to a flat structure. Another merit of the proposed structures is that the range of incidence angles where the integrated absorption is at the level of the normal incidence is significantly broadened, reaching 70 degrees-80 degrees. This feature can be highly useful especially when organic solar cells are to be placed around a round object. The study results also exhibit that the proposed devices bear broadband absorption characteristics. (C) 2020 Optical Society of America
Activation of methane by Os+: Guided-ion-beam and theoretical studies
(CHEMM, 2013) Armentrout P.B.; Parke, Laura; Hinton, Christopher; Citir, Murat; 0000-0002-7957-110X; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü; Citir, Murat
Activation of methane by the third-row transition-metal cation Os + is studied experimentally by examining the kinetic energy dependence of reactions of Os+ with CH4 and CD4 using guided-ion-beam tandem mass spectrometry. A flow tube ion source produces Os+ in its electronic ground state and primarily in the ground spin-orbit level. Dehydrogenation to form [Os,C,2 H]++H2 is exothermic, efficient, and the only process observed at low energies for reaction of Os+ with methane, whereas OsH+ dominates the product spectrum at higher energies. The kinetic energy dependences of the cross sections for several endothermic reactions are analyzed to give 0K bond dissociation energies (in eV) of D0(Os+-C)=6.20±0. 21, D0(Os+-CH)=6.77±0.15, and D0(Os +-CH3)=3.00±0.17. Because it is formed exothermically, D0(Os+-CH2) must be greater than 4.71eV, and a speculative interpretation suggests the exothermicity exceeds 0.6eV. Quantum chemical calculations at the B3LYP/def2-TZVPP level show reasonable agreement with the experimental bond energies and with previous theoretical values available. Theory also provides the electronic structures of the product species as well as intermediates and transition states along the reactive potential energy surfaces. Notably, the structure of the dehydrogenation product is predicted to be HOsCH+, rather than OsCH2+, in contrast to previous work.
Active control of the nanoparticle self-assembly for photonic applications
(META Conference, 2023) Erdem, Talha; 0000-0003-3905-376X; AGÜ, Mühendislik Fakültesi, Elektrik - Elektronik Mühendisliği Bölümü; Erdem, Talha
Colloidal nanoparticles enable collective utilization of the inherent properties of the nanoparticles. Furthermore, their collective optical response can be fine-tuned employing DNA-driven self-assembly. Here, we present that the optical transmission of self-assembled DNA-functionalized gold nanoparticle network can be actively manipulated using an external optical excitation. We also show control of optical polarization of emitted light from semiconducting supraparticle networks hybridized with magnetic supraparticles. These results prove the potential of programmed nanoparticle self-assembly in tailoring optical features of colloidal systems.
Active Subnetwork GA: A Two Stage Genetic Algorithm Approach to Active Subnetwork Search
(BENTHAM SCIENCE PUBL LTDEXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATES, 2017) Ozisik, Ozan; Bakir-Gungor, Burcu; Diri, Banu; Sezerman, Osman Ugur; AGÜ, Mühendislik Fakültesi, Bilgisayar Mühendisliği Bölümü; Bakir-Gungor, Burcu
Background: A group of interconnected genes in a protein-protein interaction network that contains most of the disease associated genes is called an active subnetwork. Active subnetwork search is an NP-hard problem. In the last decade, simulated annealing, greedy search, color coding, genetic algorithm, and mathematical programming based methods are proposed for this problem. Method: In this study, we employed a novel genetic algorithm method for active subnetwork search problem. We used active node list chromosome representation, branch swapping crossover operator, multicombination of branches in crossover, mutation on duplicate individuals, pruning, and two stage genetic algorithm approach. The proposed method is tested on simulated datasets and Wellcome Trust Case Control Consortium rheumatoid arthritis genome-wide association study dataset. Our results are compared with the results of a simple genetic algorithm implementation and the results of the simulated annealing method that is proposed by Ideker et al. in their seminal paper. Results and Conclusion: The comparative study demonstrates that our genetic algorithm approach outperforms the simple genetic algorithm implementation in all datasets and simulated annealing in all but one datasets in terms of obtained scores, although our method is slower. Functional enrichment results show that the presented approach can successfully extract high scoring subnetworks in simulated datasets and identify significant rheumatoid arthritis associated subnetworks in the real dataset. This method can be easily used on the datasets of other complex diseases to detect disease-related active subnetworks. Our implementation is freely available at https://www.ce.yildiz.edu.tr/personal/ozanoz/file/6611/ActSubGA
Advanced tunability of optical properties of CdS/ZnSe/ZnTe/CdSe multi-shell quantum dot by the band edge engineering
(ELSEVIER, 2022) Koc, Fatih; Kavruk, Ahmet Emre; Sahin, Mehmet; 0000-0002-9419-1711; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü; Şahin, Mehmet
In this study, the advanced manipulability of wave functions in a type-II multi-shell hetero-nanostructure (MS-HNS) and the tunability of radiative exciton lifetime over a wide range with and/or without changing in transition energies has been demonstrated by the band edge engineering. For this purpose, the electronic and optical properties of exciton (X) and biexciton (XX) in a spherical CdS/ZnSe/ZnTe/CdSe HNS have been explored in detail. In the calculations, effects of all Coulombic interactions between the charges have been taken into account on the wave functions. Moreover, in the case of XX, the exchange–correlation potential between the same charged particles has also been considered. The results have been presented as a function of CdS core radius and ZnSe shell thickness and the probable physical reasons have been discussed in detail.
Advances in the computation of nmr parameters for inorganic nuclides
(ELSEVIER, 2023) Holmes, Sean T.; Alkan, Fahri; Dybowski, Cecil; 0000-0002-4046-9044; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü; Alkan, Fahri
In this article, we discuss practical aspects of the computation of NMR parameters of inorganic nuclides, as well as insights afforded by such calculations into the characterization of molecular-level structure and dynamics and the validation of theoretical models. An emphasis is placed on calculation of the magnetic shielding tensors of solids using cluster-based models that account for intermolecular interactions. In particular, the use of valence modification of terminal atoms using bond valence theory (VMTA/BV), which reduces net charges on clusters through terminal pseudoatoms with nonstandard nuclear charges, is demonstrated to be a robust technique for calculations on nuclei in network solids. Cluster-based calculations, including those that employ the VMTA/BV method, afford a unique opportunity to calculate magnetic shielding tensors for nuclei in solids by using density functional theory approximations beyond the generalized gradient approximation and by incorporating relativistic effects at the spin-orbit level. These developments are spurred by use of the zeroth-order regular approximation (ZORA), which provides a robust method of accounting for relativistic effects (up to the spin-orbit level) experienced by valence electrons. Calculations of NMR parameters are discussed for fluorine, cadmium, tin, tellurium, mercury, lead, and platinum, all of which have seen significant advances in recent years. These examples highlight the importance of such factors as coordination geometry, oxidation state, relativistic effects, and density functional approximations on computed magnetic shielding tensors.
Aerial Swarms: Recent Applications and Challenges
(Springer, 2021) Mohamed Abdelkader; Samet Güler; AGÜ, Mühendislik Fakültesi, Elektrik - Elektronik Mühendisliği Bölümü; Güler, Samet
Purpose of review: Currently, there is a large body of research on multi-agent systems addressing their different system theoretic aspects. Aerial swarms as one type of multi-agent robotic systems have recently gained huge interest due to their potential applications. However, aerial robot groups are complex multi-disciplinary systems and usually research works focus on specific system aspects for particular applications. The purpose of this review is to provide an overview of the main motivating applications that drive the majority of research works in this field, and summarize fundamental and common algorithmic components required for their development. Recent findings: Most system demonstrations of current aerial swarms are based on simulations, some have shown experiments using few 10 s of robots in controlled indoor environment, and limited number of works have reported outdoor experiments with small number of autonomous aerial vehicles. This indicates scalability issues of current swarm systems in real world environments. This is mainly due to the limited confidence on the individual robot's localization, swarm-level relative localization, and the rate of exchanged information between the robots that is required for planning safe coordinated motions. Summary: This paper summarizes the main motivating aerial swarm applications and the associated research works. In addition, the main research findings of the core elements of any aerial swarm system, state estimation and mission planning, are also presented. Finally, this paper presents a proposed abstraction of an aerial swarm system architecture that can help developers understand the main required modules of such systems.
Air-stable, nanostructured electronic and plasmonic materials from solution-processable, silver nanocrystal building blocks
(American Chemical Society, 2014) Fafarman, Aaron T.; Hong, Sung-Hoon; Oh, Soong Ju; Caglayan, Humeyra; Ye, Xingchen; Diroll, Benjamin T.; Engheta, Nader; Murray, Christopher B.; Kagan, Cherie R.; 0000-0002-0656-614X; AGÜ, Mühendislik Fakültesi, Elektrik - Elektronik Mühendisliği Bölümü; Caglayan, Humeyra
Herein 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.
Alçaltıcı/Yükseltici Dc/Dc/Ac Eviricilerle Yüksek Performanslı Anahtarlamalı Relüktans Motoru Sürücü Sistemi Tasarımı Ve Gerçeklemesi
(2021) Tekgün, Burak; Boynuegri, Ali Rifat; Yaşa , Yusuf; Alan, Irfan; 0000-0003-2720-8816; 0000-0001-7995-0540; AGÜ, Mühendislik Fakültesi, Elektrik - Elektronik Mühendisliği Bölümü; Tekgün, Burak; Alan, Irfan
Anahtarlamalı relüktans motorları (ARM) 1800?lü yılların ortalarında keşfedilmesine rağmen, 1960?lı yıllarda yarı iletken anahtarların icat edilmesine kadar potansiyeli anlaşılamamış makinalardır. Modern yarı iletken teknolojisinin icadı ve gelişmesi ile birlikte ARM?lerin kullanımı yaygınlaşmıştır. ARM?ler basit yapıları, düşük üretim maliyetleri ve sağlamlıklarından dolayı birçok uygulamada tercih edilmişlerdir. Geleneksel olarak ARM, her bir faz için iki yarı iletken anahtar ve iki diyot kullanılarak oluşturulan sürücülerle sabit giriş gerilimi işlenerek, sırasıyla fazlar enerjilendirilmektedir. Faz sargılarındaki akımın enerjilendirilme esnasında yükselme süresi ve enerji kesildiği durumdaki akımın azalma süresi DC bara voltajına bağlıdır. Bu durum uygulamalarda enerjilendirme süresinin akımın sıfıra gitme süresi de göz önüne alınıp kısa tutulmasına, dolayısıyla komütasyon esnasında düşük tork üretimine, yüksek tork salınımına ve ortalama tork üretiminde azalmaya sebep olmaktadır. Bu projede, geleneksel sürücü topolojisinden farklı olarak ARM, bir DC/DC dönüştürücü ve tek fazlı bir tam-köprü evirici yardımı ile ideale yakın bir enerjilendirme akımı oluşturularak ARM daha yüksek performans ile kontrol edilmesi sağlanmıştır. Projede önerilen ARM sürücüsü her bir fazı bir DC/DC dönüştürücü ve bir tam-köprü evirici içeren modüler yapılı sürücülerden oluşmaktadır. Önerilen sürücü yapısını geleneksel ARM topolojilerinden ayıran özelliği DC/DC dönüştürücü devresidir. Burada makinanın faz sargılarının ihtiyaç duyduğu akım dalga şekli DC/DC dönüştürücü ile sağlanmaktadır. Tork üretiminin pozitif olabilmesi için stator ve rotor kutuplarının tam hizalandığı andan kısa bir süre önce negatif gerilim uygulanarak, faz akımının hızlı bir şekilde kesilmesi gerekmektedir. Bu durumda ise gerilim önerilen devredeki tam-köprü devresi yardımıyla tersine çevrilerek ve DC/DC dönüştürücünün çıkış gerilimi en yüksek seviyesine getirilmek suretiyle akımın hızlı şekilde sıfıra inmesi sağlanmıştır ve böylelikle makinanın performansı artmıştır. sadece DC/DC çevirici katında yüksek frekanslı anahtarlama olduğundan anahtarlama kayıplarının azalarak ve geleneksel topolojiye göre daha yüksek verim sağlanmıştır. Önerilen sürücü sisteminin AC motorların sürücüleri olarak yenilenebilir enerji sistemlerinde ara yüz elemanı olarak uygulanabilir olması, arıza giderme zamanında önemli ölçüde azalmaya neden olarak üretimdeki sürdürülebilirliğin artırılmasına destek olacağı öngörülmektedir.
Alkali activation of mortars containing different replacement levels of ground granulated blast furnace slag
(ELSEVIER SCI LTD, 2012) Bilim, Cahit; Atis, Cengiz Duran; 0000-0003-3459-329X; AGÜ, Mühendislik Fakültesi, İnşaat Mühendisliği Bölümü; Atis, Cengiz Duran
The 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 40 160 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.
AlN Piezoelectric Quad-Actuators for 2D Optical Micro Scanning
(TAYLOR & FRANCIS LTD, 2022) Hah, Dooyoung; 0000-0002-1290-0597; AGÜ, Mühendislik Fakültesi, Elektrik - Elektronik Mühendisliği Bölümü; Hah, Dooyoung
Piezoelectric actuation has been one of the frequent choices for optical micro scanning. In most of the cases, lead zirconate titanate (PZT) has been used as the piezoelectric material. However, PZT has a potential issue in biomedical applications due to the content of lead. For this, AlN can be used as an alternative. The main drawback of AlN is its low piezoelectric coefficients. In order to overcome such a drawback, this paper presents a novel actuator configuration, designed for a quasi-static operation mode. Quad-actuators and meander-shaped hinges are the essence of the proposed actuator configuration. Numerical simulation study is carried out to prove the concept of the device. The study also shows that the proposed scanner can have the optical scan angle of 9 degree at a quasi-static mode. Two different scan modes, a raster-like mode and a Lissajous mode are tested, demonstrating the two-dimensional scanning capability of the device.
Ambient Energy Harvesting for Low Powered Wireless Sensor Network based Smart Grid Applications
(IEEE, 345 E 47TH ST, NEW YORK, NY 10017 USA, 2019) Faheem, Muhammad; Ashraf, Muhammad Waqar; Butt, Rizwan Aslam; Raza, Basit; Ngadi, Md. Asri; Gungor, Vehbi Cagri; 0000-0003-4907-6359; AGÜ, Mühendislik Fakültesi, Bilgisayar Mühendisliği Bölümü
Limited battery lifetime is one of the most critical issues for wireless sensor networks (WSNs)-based smart grid (SG) applications. Recently, ambient energy harvesting (AEH) has been considered to significantly improve the network lifetime of the WSNs-based SG applications. However, extracting a significant amount of energy from the ambient energy resource due to time varying links quality affected by power grid environments is the main issue for WSNs-based applications in SG. In this paper, we propose a novel multi-source energy harvesting mechanisms for WSNs-based SG applications. The propose hybrid ambient energy harvesting framework through the designed circuitry successfully harvests massive power density by capturing the radial electric field (EF) and ambient radio frequency WiFi 2.4GHz band signals present in the vicinity of 500kV power grid station. The design energy harvesting schemes have been implemented on the recently developed routing protocol for SG applications. The experiments using EstiNet9.0, demonstrate that the designed framework is efficient in terms of energy harvesting capabilities to enable a long-lasting lifetime of the WSNs-based smart grid applications.
Ambipolar small molecular semiconductor-based heterojunction diode
(ELSEVIER SCIENCE SAPO BOX 564, 1001 LAUSANNE, SWITZERLAND, 2016) Ocaya, R. O.; Ozdemir, Mehmet; Ozdemir, Resul; Al-Ghamdi, Ahmed; Usta, Hakan; Farooq, W. A.; Yakuphanoglu, F.; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü; Ozdemir, Mehmet; Ozdemir, Resul
A heterojunction diode based on an ambipolar organic semiconductor 2,8-bis(5-(2-octyldodecyl)thien-2-yl)indeno[1,2-b]fluorene-6,12-dione (20D-TIFDKT) was fabricated on p-Si using a drop-casting technique. The current-voltage and capacitance-voltage characteristics of Al/20D-TIFDKT/p-Si/Al devices with aluminized contacts were investigated under dark and 100 mW/cm(2) illumination intensity. The result is a novel interface-state controlled diode device that is shown to be rectifying. In the forward, bias it has a current that depends on the illumination intensity at constant bias, showing potential application in low-power solar cell application. In the reverse bias, it has a response that depends on the illumination intensity regardless of the applied reverse bias. This suggests a potential use as a sensor in photoconductive applications. Between 0 and 0.7 V forward bias, the ideality factor, series resistance and barrier height average at 2.35, 67.6 k Omega and 0.842 eV, respectively, regardless of illumination. (C) 2016 Elsevier B.V. All rights reserved.
Amorphous BC5 from first principles calculations
(ELSEVIER, 2022) Durandurdu, Murat; 0000-0001-5636-3183; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü; Durandurdu, Murat
A 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.
Amorphous boron arsenide
(ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2019) Durandurdu, Murat; 0000-0001-5636-3183; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü
The 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.
Amorphous boron carbide from ab initio simulations
(ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2020) Yildiz, Tevhide Ayca; Durandurdu, Murat; 0000-0001-5636-3183; AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü
An 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.

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