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Authors = Timon Rabczuk

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20 pages, 12663 KiB  
Article
Interface Characteristics between Fiber-Reinforced Concrete and Ordinary Concrete Based on Continuous Casting
by Minjin Cai, Hehua Zhu, Timon Rabczuk and Xiaoying Zhuang
Buildings 2024, 14(7), 2062; https://doi.org/10.3390/buildings14072062 - 5 Jul 2024
Cited by 3 | Viewed by 1416
Abstract
Economic limitations often hinder the extensive use of fiber-reinforced concrete in full-scale structures. Addressing this, the present study explored localized reinforcement at critical interfaces, deploying a novel synchronized casting mold that deviates from segmented casting interface studies. The research prioritized the flexural, compressive, [...] Read more.
Economic limitations often hinder the extensive use of fiber-reinforced concrete in full-scale structures. Addressing this, the present study explored localized reinforcement at critical interfaces, deploying a novel synchronized casting mold that deviates from segmented casting interface studies. The research prioritized the flexural, compressive, and shear characteristics at the interface between fiber-reinforced concrete and ordinary concrete with continuous casting. The results demonstrated that polyethylene (PE) fibers significantly enhance anti-cracking capabilities, surpassing steel fibers in all mechanical tests. PE fibers’ high modulus of elasticity and tensile strength considerably augmented the interface’s bending resistance, facilitating better load transfer and capitalizing on the fibers’ tensile properties. Additionally, their low density and greater dispersion negated the sinking behavior typical of steel fibers, thereby strengthening the compressive capacity of the interface. Although a 0.75% PE fiber volume is ideal for ductility, volumes as low as 0.25% or 0.5% are economically viable if dispersion is optimal. Conversely, steel fibers, prone to sinking and clustering, offer inferior shear resistance at the interface than PE fibers, marking a significant finding for structural applications. Full article
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14 pages, 3830 KiB  
Article
Electronic, Optical, Mechanical and Li-Ion Storage Properties of Novel Benzotrithiophene-Based Graphdiyne Monolayers Explored by First Principles and Machine Learning
by Bohayra Mortazavi, Fazel Shojaei, Masoud Shahrokhi, Timon Rabczuk, Alexander V. Shapeev and Xiaoying Zhuang
Batteries 2022, 8(10), 194; https://doi.org/10.3390/batteries8100194 - 19 Oct 2022
Cited by 10 | Viewed by 2883
Abstract
Recently, benzotrithiophene graphdiyne (BTT-GDY), a novel two-dimensional (2D) carbon-based material, was grown via a bottom-up synthesis strategy. Using the BTT-GDY lattice and by replacing the S atoms with N, NH and O, we designed three novel GDY lattices, which we named BTHP-, BTP- [...] Read more.
Recently, benzotrithiophene graphdiyne (BTT-GDY), a novel two-dimensional (2D) carbon-based material, was grown via a bottom-up synthesis strategy. Using the BTT-GDY lattice and by replacing the S atoms with N, NH and O, we designed three novel GDY lattices, which we named BTHP-, BTP- and BTF-GDY, respectively. Next, we explored structural, electronic, mechanical, optical, photocatalytic and Li-ion storage properties, as well as carrier mobilities, of novel GDY monolayers. Phonon dispersion relations, mechanical and failure behavior were explored using the machine learning interatomic potentials (MLIPs). The obtained HSE06 results reveal that BTX-GDYs (X = P, F, T) are direct gap semiconductors with band gaps in the range of 2.49–2.65 eV, whereas the BTHP-GDY shows a narrow indirect band gap of 0.06 eV. With appropriate band offsets, good carrier mobilities and a strong capability for the absorption of visible and ultraviolet range of light, BTF- and BTT-GDYs were predicted to be promising candidates for overall photocatalytic water splitting. The BTHP-GDY nanosheet, noticeably, was found to yield an ultrahigh Li-ion storage capacity of over 2400 mAh/g. The obtained findings provide a comprehensive vision of the critical physical properties of the novel BTT-based GDY nanosheets and highlight their potential for applications in nanoelectronics and energy storage and conversion systems. Full article
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11 pages, 2404 KiB  
Article
A Multiscale Investigation on the Thermal Transport in Polydimethylsiloxane Nanocomposites: Graphene vs. Borophene
by Alessandro Di Pierro, Bohayra Mortazavi, Hamidreza Noori, Timon Rabczuk and Alberto Fina
Nanomaterials 2021, 11(5), 1252; https://doi.org/10.3390/nano11051252 - 11 May 2021
Cited by 10 | Viewed by 3548
Abstract
Graphene and borophene are highly attractive two-dimensional materials with outstanding physical properties. In this study we employed combined atomistic continuum multi-scale modeling to explore the effective thermal conductivity of polymer nanocomposites made of polydimethylsiloxane (PDMS) polymer as the matrix and graphene and borophene [...] Read more.
Graphene and borophene are highly attractive two-dimensional materials with outstanding physical properties. In this study we employed combined atomistic continuum multi-scale modeling to explore the effective thermal conductivity of polymer nanocomposites made of polydimethylsiloxane (PDMS) polymer as the matrix and graphene and borophene as nanofillers. PDMS is a versatile polymer due to its chemical inertia, flexibility and a wide range of properties that can be tuned during synthesis. We first conducted classical Molecular Dynamics (MD) simulations to calculate the thermal conductance at the interfaces between graphene and PDMS and between borophene and PDMS. Acquired results confirm that the interfacial thermal conductance between nanosheets and polymer increases from the single-layer to multilayered nanosheets and finally converges, in the case of graphene, to about 30 MWm−2 K−1 and, for borophene, up to 33 MWm−2 K−1. The data provided by the atomistic simulations were then used in the Finite Element Method (FEM) simulations to evaluate the effective thermal conductivity of polymer nanocomposites at the continuum level. We explored the effects of nanofiller type, volume content, geometry aspect ratio and thickness on the nanocomposite effective thermal conductivity. As a very interesting finding, we found that borophene nanosheets, despite having almost two orders of magnitude lower thermal conductivity than graphene, can yield very close enhancement in the effective thermal conductivity in comparison with graphene, particularly for low volume content and small aspect ratios and thicknesses. We conclude that, for the polymer-based nanocomposites, significant improvement in the thermal conductivity can be reached by improving the bonding between the fillers and polymer, or in other words, by enhancing the thermal conductance at the interface. By taking into account the high electrical conductivity of borophene, our results suggest borophene nanosheets as promising nanofillers to simultaneously enhance the polymers’ thermal and electrical conductivity. Full article
(This article belongs to the Special Issue Thermal Transport in Nanostructures and Nanomaterials)
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14 pages, 35981 KiB  
Article
Theoretical Prediction of P-Triphenylene-Graphdiyne as an Excellent Anode Material for Li, Na, K, Mg, and Ca Batteries
by Mohammad Salavati, Naif Alajlan and Timon Rabczuk
Appl. Sci. 2021, 11(5), 2308; https://doi.org/10.3390/app11052308 - 5 Mar 2021
Cited by 7 | Viewed by 2728
Abstract
The efficient performance of metal-ion batteries strongly depends on electrode materials characteristics. Two-dimensional (2D) materials are among promising electrode materials for metal-ion battery cells, owing to their excellent structural and electronic properties. Two-dimensional graphdiyne has been recently fabricated and revealed unique storage capacities [...] Read more.
The efficient performance of metal-ion batteries strongly depends on electrode materials characteristics. Two-dimensional (2D) materials are among promising electrode materials for metal-ion battery cells, owing to their excellent structural and electronic properties. Two-dimensional graphdiyne has been recently fabricated and revealed unique storage capacities and fast charging rates. The current study explores the performance of the novel phosphorated-triphenylene graphdiyne (P-TpG) monolayer as an anode material for Li-, Na-, K-, Mg-, and Ca-ions storage via extensive density functional theory (DFT) simulations. Our results reveal that the stable structure of P-TpG monolayers delivers ultra-high storage capacities of ~2148, ~1696, ~1017, and ~2035 mA·h·g−1 for Li-, Na-, K-, and Ca- ions, respectively. Notably, the metallic electronic behavior is illustrated by adsorbing metal-ions on the P-TpG nanosheets, suggesting a good electronic conductivity. The NEB results demonstrate that P-TpG can serve as an outstanding candidate for the optimal charging/discharging process. This theoretical study suggests P-TpG nanosheets as a highly promising candidate for the design of advanced metal-ion batteries with remarkable charge capacities and optimal charging/discharging rates. Full article
(This article belongs to the Section Materials Science and Engineering)
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36 pages, 9880 KiB  
Article
COVID-19 Outbreak Prediction with Machine Learning
by Sina F. Ardabili, Amir Mosavi, Pedram Ghamisi, Filip Ferdinand, Annamaria R. Varkonyi-Koczy, Uwe Reuter, Timon Rabczuk and Peter M. Atkinson
Algorithms 2020, 13(10), 249; https://doi.org/10.3390/a13100249 - 1 Oct 2020
Cited by 319 | Viewed by 28102
Abstract
Several outbreak prediction models for COVID-19 are being used by officials around the world to make informed decisions and enforce relevant control measures. Among the standard models for COVID-19 global pandemic prediction, simple epidemiological and statistical models have received more attention by authorities, [...] Read more.
Several outbreak prediction models for COVID-19 are being used by officials around the world to make informed decisions and enforce relevant control measures. Among the standard models for COVID-19 global pandemic prediction, simple epidemiological and statistical models have received more attention by authorities, and these models are popular in the media. Due to a high level of uncertainty and lack of essential data, standard models have shown low accuracy for long-term prediction. Although the literature includes several attempts to address this issue, the essential generalization and robustness abilities of existing models need to be improved. This paper presents a comparative analysis of machine learning and soft computing models to predict the COVID-19 outbreak as an alternative to susceptible–infected–recovered (SIR) and susceptible-exposed-infectious-removed (SEIR) models. Among a wide range of machine learning models investigated, two models showed promising results (i.e., multi-layered perceptron, MLP; and adaptive network-based fuzzy inference system, ANFIS). Based on the results reported here, and due to the highly complex nature of the COVID-19 outbreak and variation in its behavior across nations, this study suggests machine learning as an effective tool to model the outbreak. This paper provides an initial benchmarking to demonstrate the potential of machine learning for future research. This paper further suggests that a genuine novelty in outbreak prediction can be realized by integrating machine learning and SEIR models. Full article
(This article belongs to the Section Evolutionary Algorithms and Machine Learning)
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17 pages, 890 KiB  
Article
Efficient Deep Learning for Gradient-Enhanced Stress Dependent Damage Model
by Xiaoying Zhuang, L. C. Nguyen, Hung Nguyen-Xuan, Naif Alajlan and Timon Rabczuk
Appl. Sci. 2020, 10(7), 2556; https://doi.org/10.3390/app10072556 - 8 Apr 2020
Cited by 6 | Viewed by 3507
Abstract
This manuscript introduces a computational approach to micro-damage problems using deep learning for the prediction of loading deflection curves. The location of applied forces, dimensions of the specimen and material parameters are used as inputs of the process. The micro-damage is modelled with [...] Read more.
This manuscript introduces a computational approach to micro-damage problems using deep learning for the prediction of loading deflection curves. The location of applied forces, dimensions of the specimen and material parameters are used as inputs of the process. The micro-damage is modelled with a gradient-enhanced damage model which ensures the well-posedness of the boundary value and yields mesh-independent results in computational methods such as FEM. We employ the Adam optimizer and Rectified linear unit activation function for training processes and research into the deep neural network architecture. The performance of our approach is demonstrated through some numerical examples including the three-point bending specimen, shear bending on L-shaped specimen and different failure mechanisms. Full article
(This article belongs to the Special Issue Computational Methods for Fracture Ⅱ)
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29 pages, 3485 KiB  
Review
Computational Modeling of Flexoelectricity—A Review
by Xiaoying Zhuang, Binh Huy Nguyen, Subbiah Srivilliputtur Nanthakumar, Thai Quoc Tran, Naif Alajlan and Timon Rabczuk
Energies 2020, 13(6), 1326; https://doi.org/10.3390/en13061326 - 12 Mar 2020
Cited by 68 | Viewed by 5805
Abstract
Electromechanical coupling devices have been playing an indispensable role in modern engineering. Particularly, flexoelectricity, an electromechanical coupling effect that involves strain gradients, has shown promising potential for future miniaturized electromechanical coupling devices. Therefore, simulation of flexoelectricity is necessary and inevitable. In this paper, [...] Read more.
Electromechanical coupling devices have been playing an indispensable role in modern engineering. Particularly, flexoelectricity, an electromechanical coupling effect that involves strain gradients, has shown promising potential for future miniaturized electromechanical coupling devices. Therefore, simulation of flexoelectricity is necessary and inevitable. In this paper, we provide an overview of numerical procedures on modeling flexoelectricity. Specifically, we summarize a generalized formulation including the electrostatic stress tensor, which can be simplified to retrieve other formulations from the literature. We further show the weak and discretization forms of the boundary value problem for different numerical methods, including isogeometric analysis and mixed FEM. Several benchmark problems are presented to demonstrate the numerical implementation. The source code for the implementation can be utilized to analyze and develop more complex flexoelectric nano-devices. Full article
(This article belongs to the Special Issue Computational Methods of Multi-Physics Problems Ⅱ)
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24 pages, 3566 KiB  
Article
Frequency Characteristics of Multiscale Hybrid Nanocomposite Annular Plate Based on a Halpin–Tsai Homogenization Model with the Aid of GDQM
by Mehran Safarpour, Alireza Rahimi, Omid Noormohammadi Arani and Timon Rabczuk
Appl. Sci. 2020, 10(4), 1412; https://doi.org/10.3390/app10041412 - 19 Feb 2020
Cited by 32 | Viewed by 3424
Abstract
In this article, we study the vibration performance of multiscale hybrid nanocomposite (MHC) annular plates (MHCAP) resting on Winkler–Pasternak substrates exposed to nonlinear temperature gradients. The matrix material is reinforced with carbon nanotubes (CNTs) or carbon fibers (CF) at the nano- or macroscale, [...] Read more.
In this article, we study the vibration performance of multiscale hybrid nanocomposite (MHC) annular plates (MHCAP) resting on Winkler–Pasternak substrates exposed to nonlinear temperature gradients. The matrix material is reinforced with carbon nanotubes (CNTs) or carbon fibers (CF) at the nano- or macroscale, respectively. The annular plate is modeled based on higher-order shear deformation theory (HSDT). We present a modified Halpin–Tsai model to predict the effective properties of the MHCAP. Hamilton’s principle was employed to establish the governing equations of motion, which is finally solved by the generalized differential quadrature method (GDQM). In order to validate the approach, numerical results were compared with available results from the literature. Subsequently, a comprehensive parameter study was carried out to quantify the influence of different parameters such as stiffness of the substrate, patterns of temperature increase, outer temperature, volume fraction and orientation angle of the CFs, weight fraction and distribution patterns of CNTs, outer radius to inner radius ratio, and inner radius to thickness ratio on the response of the plate. The results show that applying a sinusoidal temperature rise and locating more CNTs in the vicinity of the bottom surface yielded the highest natural frequency. Full article
(This article belongs to the Section Materials Science and Engineering)
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18 pages, 1680 KiB  
Article
Fault Diagnosis of Rotating Electrical Machines Using Multi-Label Classification
by Adrienn Dineva, Amir Mosavi, Mate Gyimesi, Istvan Vajda, Narjes Nabipour and Timon Rabczuk
Appl. Sci. 2019, 9(23), 5086; https://doi.org/10.3390/app9235086 - 25 Nov 2019
Cited by 49 | Viewed by 7763
Abstract
Fault Detection and Diagnosis of electrical machine and drive systems are of utmost importance in modern industrial automation. The widespread use of Machine Learning techniques has made it possible to replace traditional motor fault detection techniques with more efficient solutions that are capable [...] Read more.
Fault Detection and Diagnosis of electrical machine and drive systems are of utmost importance in modern industrial automation. The widespread use of Machine Learning techniques has made it possible to replace traditional motor fault detection techniques with more efficient solutions that are capable of early fault recognition by using large amounts of sensory data. However, the detection of concurrent failures is still a challenge in the presence of disturbing noises or when the multiple faults cause overlapping features. Multi-label classification has recently gained popularity in various application domains as an efficient method for fault detection and monitoring of systems with promising results. The contribution of this work is to propose a novel methodology for multi-label classification for simultaneously diagnosing multiple faults and evaluating the fault severity under noisy conditions. In this research, the Electrical Signature Analysis as well as traditional vibration data have been considered for modeling. Furthermore, the performance of various multi-label classification models is compared. Current and vibration signals are acquired under normal and fault conditions. The applicability of the proposed method is experimentally validated under diverse fault conditions such as unbalance and misalignment. Full article
(This article belongs to the Special Issue Fault Diagnosis of Rotating Machine)
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2 pages, 147 KiB  
Editorial
Special Issue “Computational Methods for Fracture”
by Timon Rabczuk
Appl. Sci. 2019, 9(17), 3455; https://doi.org/10.3390/app9173455 - 21 Aug 2019
Viewed by 1971
Abstract
The prediction of fracture and material failure is of major importance for the safety and reliability of engineering structures and the efficient design of novel materials [...] Full article
(This article belongs to the Special Issue Computational Methods for Fracture)
42 pages, 7115 KiB  
Review
State of the Art of Machine Learning Models in Energy Systems, a Systematic Review
by Amir Mosavi, Mohsen Salimi, Sina Faizollahzadeh Ardabili, Timon Rabczuk, Shahaboddin Shamshirband and Annamaria R. Varkonyi-Koczy
Energies 2019, 12(7), 1301; https://doi.org/10.3390/en12071301 - 4 Apr 2019
Cited by 451 | Viewed by 25651
Abstract
Machine learning (ML) models have been widely used in the modeling, design and prediction in energy systems. During the past two decades, there has been a dramatic increase in the advancement and application of various types of ML models for energy systems. This [...] Read more.
Machine learning (ML) models have been widely used in the modeling, design and prediction in energy systems. During the past two decades, there has been a dramatic increase in the advancement and application of various types of ML models for energy systems. This paper presents the state of the art of ML models used in energy systems along with a novel taxonomy of models and applications. Through a novel methodology, ML models are identified and further classified according to the ML modeling technique, energy type, and application area. Furthermore, a comprehensive review of the literature leads to an assessment and performance evaluation of the ML models and their applications, and a discussion of the major challenges and opportunities for prospective research. This paper further concludes that there is an outstanding rise in the accuracy, robustness, precision and generalization ability of the ML models in energy systems using hybrid ML models. Hybridization is reported to be effective in the advancement of prediction models, particularly for renewable energy systems, e.g., solar energy, wind energy, and biofuels. Moreover, the energy demand prediction using hybrid models of ML have highly contributed to the energy efficiency and therefore energy governance and sustainability. Full article
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28 pages, 5629 KiB  
Review
Review of Soft Computing Models in Design and Control of Rotating Electrical Machines
by Adrienn Dineva, Amir Mosavi, Sina Faizollahzadeh Ardabili, Istvan Vajda, Shahaboddin Shamshirband, Timon Rabczuk and Kwok-Wing Chau
Energies 2019, 12(6), 1049; https://doi.org/10.3390/en12061049 - 18 Mar 2019
Cited by 60 | Viewed by 7030
Abstract
Rotating electrical machines are electromechanical energy converters with a fundamental impact on the production and conversion of energy. Novelty and advancement in the control and high-performance design of these machines are of interest in energy management. Soft computing methods are known as the [...] Read more.
Rotating electrical machines are electromechanical energy converters with a fundamental impact on the production and conversion of energy. Novelty and advancement in the control and high-performance design of these machines are of interest in energy management. Soft computing methods are known as the essential tools that significantly improve the performance of rotating electrical machines in both aspects of control and design. From this perspective, a wide range of energy conversion systems such as generators, high-performance electric engines, and electric vehicles, are highly reliant on the advancement of soft computing techniques used in rotating electrical machines. This article presents the-state-of-the-art of soft computing techniques and their applications, which have greatly influenced the progression of this significant realm of energy. Through a novel taxonomy of systems and applications, the most critical advancements in the field are reviewed for providing an insight into the future of control and design of rotating electrical machines. Full article
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18 pages, 1606 KiB  
Article
Renewable Energy Technology Selection Problem Using Integrated H-SWARA-MULTIMOORA Approach
by Abteen Ijadi Maghsoodi, Arta Ijadi Maghsoodi, Amir Mosavi, Timon Rabczuk and Edmundas Kazimieras Zavadskas
Sustainability 2018, 10(12), 4481; https://doi.org/10.3390/su10124481 - 28 Nov 2018
Cited by 57 | Viewed by 7703
Abstract
Due to the adaptation of recent pollution mitigation and justification policies there has been a growing trend for electricity generation from various renewable resources. The selection of the optimal renewable energy technology could be measured as a complex problem due to the complication [...] Read more.
Due to the adaptation of recent pollution mitigation and justification policies there has been a growing trend for electricity generation from various renewable resources. The selection of the optimal renewable energy technology could be measured as a complex problem due to the complication of forthcoming circumstances in any country. Consequently, the proposed similar complex assessment problem can be tackled with the support of Multiple Attribute Decision Making (MADM) methods. The current research study investigates a technology selection problem by proposing a hybrid MADM approach based on the Step-Wise Weight Assessment Ratio Analysis (SWARA) approach with a hierarchical arrangement combined with the Multi-Objective Optimization on the basis of Ratio Analysis plus the full MULTIplicative form (MULTIMOORA). Ultimately, a conceptual case study regarding the selection of the optimal renewable energy technology based on a conceptual development project in Iran has been examined by the proposed combinative MADM methodology. Full article
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19 pages, 5263 KiB  
Article
Using SVM-RSM and ELM-RSM Approaches for Optimizing the Production Process of Methyl and Ethyl Esters
by Sina Faizollahzadeh Ardabili, Bahman Najafi, Meysam Alizamir, Amir Mosavi, Shahaboddin Shamshirband and Timon Rabczuk
Energies 2018, 11(11), 2889; https://doi.org/10.3390/en11112889 - 24 Oct 2018
Cited by 50 | Viewed by 5471
Abstract
The production of a desired product needs an effective use of the experimental model. The present study proposes an extreme learning machine (ELM) and a support vector machine (SVM) integrated with the response surface methodology (RSM) to solve the complexity in optimization and [...] Read more.
The production of a desired product needs an effective use of the experimental model. The present study proposes an extreme learning machine (ELM) and a support vector machine (SVM) integrated with the response surface methodology (RSM) to solve the complexity in optimization and prediction of the ethyl ester and methyl ester production process. The novel hybrid models of ELM-RSM and ELM-SVM are further used as a case study to estimate the yield of methyl and ethyl esters through a trans-esterification process from waste cooking oil (WCO) based on American Society for Testing and Materials (ASTM) standards. The results of the prediction phase were also compared with artificial neural networks (ANNs) and adaptive neuro-fuzzy inference system (ANFIS), which were recently developed by the second author of this study. Based on the results, an ELM with a correlation coefficient of 0.9815 and 0.9863 for methyl and ethyl esters, respectively, had a high estimation capability compared with that for SVM, ANNs, and ANFIS. Accordingly, the maximum production yield was obtained in the case of using ELM-RSM of 96.86% for ethyl ester at a temperature of 68.48 °C, a catalyst value of 1.15 wt. %, mixing intensity of 650.07 rpm, and an alcohol to oil molar ratio (A/O) of 5.77; for methyl ester, the production yield was 98.46% at a temperature of 67.62 °C, a catalyst value of 1.1 wt. %, mixing intensity of 709.42 rpm, and an A/O of 6.09. Therefore, ELM-RSM increased the production yield by 3.6% for ethyl ester and 3.1% for methyl ester, compared with those for the experimental data. Full article
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10 pages, 2886 KiB  
Article
Boron Monochalcogenides; Stable and Strong Two-Dimensional Wide Band-Gap Semiconductors
by Bohayra Mortazavi and Timon Rabczuk
Energies 2018, 11(6), 1573; https://doi.org/10.3390/en11061573 - 15 Jun 2018
Cited by 41 | Viewed by 4709
Abstract
In this short communication, we conducted first-principles calculations to explore the stability of boron monochalcogenides (BX, X = S, Se or Te), as a new class of two-dimensional (2D) materials. We predicted BX monolayers with two different atomic stacking sequences of ABBA and [...] Read more.
In this short communication, we conducted first-principles calculations to explore the stability of boron monochalcogenides (BX, X = S, Se or Te), as a new class of two-dimensional (2D) materials. We predicted BX monolayers with two different atomic stacking sequences of ABBA and ABBC, referred in this work to 2H and 1T, respectively. Analysis of phonon dispersions confirm the dynamical stability of BX nanosheets with both 2H and 1T atomic lattices. Ab initio molecular dynamics simulations reveal the outstanding thermal stability of all predicted monolayers at high temperatures over 1500 K. BX structures were found to exhibit high elastic modulus and tensile strengths. It was found that BS and BTe nanosheets can show high stretchability, comparable to that of graphene. It was found that all predicted monolayers exhibit semiconducting electronic character, in which 2H structures present lower band gaps as compared with 1T lattices. The band-gap values were found to decrease from BS to BTe. According to the HSE06 results, 1T-BS and 2H-BTe show, respectively, the maximum (4.0 eV) and minimum (2.06 eV) electronic band gaps. This investigation introduces boron monochalcogenides as a class of 2D semiconductors with remarkable thermal, dynamical, and mechanical stability. Full article
(This article belongs to the Special Issue Computational Methods of Multi-Physics Problems)
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