4.6 Article

Effect of various defects on mechanical and electronic properties of zinc oxide graphene-like structure: A DFT study

Journal

VACUUM
Volume 165, Issue -, Pages 26-34

Publisher

PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.vacuum.2019.04.003

Keywords

DFT; ZnO graphene; Defect; Young's modulus; DOS

Ask authors/readers for more resources

In current study ab-initio based density functional theory (DFT) calculations were employed to determine the effect of different types of defect including the point (Stone-Wales (SW) and atom vacancies) and shape defects on mechanical and electronic properties of zinc oxide (ZnO) graphene-like sheet. Also, the density of states calculations (DOS) were done to give a better understanding of the electronic behavior of this structure under applied defects. With this purpose, different defects were applied to the surface of the ZnO graphene-like sheet and Young's modulus was calculated theoretically. Results showed that all applied defects had a negative effect on Young's modulus. SW defect had the lowest effect on Young's modulus among point defects. In terms of vacancy defects, increasing in the number of extracted atoms decreased modulus reversely. We also found from vacancy defects that extracting Zn atom decreased the properties more than extracting oxygen atom. So Zn atom has a higher effect on ZnO graphene-like sheet strength and stability compared to oxygen atom. The lowest obtained Young's modulus occurred in three atom vacancy with two missed Zn atoms. Furthermore, circular and square shape defects with various diameters were created on ZnO graphene-like sheet and Young's modulus was again considered.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.6
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

Article Materials Science, Multidisciplinary

A theoretical scenario for the mechanical failure of boron carbide nanotubes

Azam Salmankhani, Zohre Karami, Amin Hamed Mashhadzadeh, Maryam Zarghami Dehaghani, Mohammad Reza Saeb, Vanessa Fierro, Alain Celzard

Summary: The article investigates the mechanical properties of BC3NTs using molecular dynamics simulation, focusing on the effects of chirality, wall number, diameter, and temperature, as well as different types of defects. The results show that the mechanical properties of BC3NTs are limited by diameter and temperature, and adding additional walls can significantly improve their mechanical properties.

COMPUTATIONAL MATERIALS SCIENCE (2021)

Article Materials Science, Multidisciplinary

Correlation between surface topological defects and fracture mechanism of γ-graphyne-like boron nitride nanosheets

Babak Bagheri, Maryam Zarghami Dehaghani, Zohre Karami, Azam Salmankhani, Yasser Rostamiyan, Payam Zarrintaj, Amin Hamed Mashhadzadeh, Mohammad Reza Saeb

Summary: The fracture mechanism and mechanical properties of gamma-graphyne-like boron nitride nanosheets were studied using Molecular Dynamic Simulation at different temperatures. The stress distribution varied in different directions, with crack length having a significant impact on Young's modulus.

COMPUTATIONAL MATERIALS SCIENCE (2021)

Article Nanoscience & Nanotechnology

Boron Nitride Nanotube as an Antimicrobial Peptide Carrier: A Theoretical Insight

Maryam Zarghami Dehaghani, Babak Bagheri, Farrokh Yousefi, Abbasali Nasiriasayesh, Amin Hamed Mashhadzadeh, Payam Zarrintaj, Navid Rabiee, Mojtaba Bagherzadeh, Vanessa Fierro, Alain Celzard, Mohammad Reza Saeb, Ebrahim Mostafavi

Summary: Nanotube-based drug delivery systems are highly promising for drug encapsulation due to their strong penetration capability and large internal volume. Molecular dynamics simulation revealed that cationic antimicrobial peptide cRW3 was encapsulated in biocompatible boron nitride nanotube through van der Waals interaction, with a decrease in vdW interaction strength over time. This study provides valuable insights into the encapsulation behavior of drugs in nanotubes and their potential applications in drug delivery.

INTERNATIONAL JOURNAL OF NANOMEDICINE (2021)

Article Biochemistry & Molecular Biology

Atomic simulation of adsorption of SO2 pollutant by metal (Zn, Be)-oxide and Ni-decorated graphene: a first-principles study

Zohre Karami, Amin Hamed Mashhadzadeh, Sajjad Habibzadeh, Mohammad Reza Ganjali, El Mehdi Ghardi, Abdellatif Hasnaoui, Vahid Vatanpour, Gaurav Sharma, Amin Esmaeili, Florian J. Stadler, Mohammad Reza Saeb

Summary: This study compared the adsorption of SO2 molecules on different structures through first-principle calculations, and found that Ni-decorated graphene showed superior chemisorption for SO2 molecules.

JOURNAL OF MOLECULAR MODELING (2021)

Article Multidisciplinary Sciences

Electrocatalytic hydrogen evolution on the noble metal-free MoS2/carbon nanotube heterostructure: a theoretical study

Farhad Keivanimehr, Sajjad Habibzadeh, Alireza Baghban, Amin Esmaeili, Ahmad Mohaddespour, Amin Hamed Mashhadzadeh, Mohammad Reza Ganjali, Mohammad Reza Saeb, Vanessa Fierro, Alain Celzard

Summary: This study investigates the synergistic electrocatalytic activity of MoS2/CNT heterostructure for the Hydrogen Evolution Reaction through Density Functional Theory simulations. The results show a weak interaction between MoS2 and CNT, and a lower energy barrier in the MoS2/CNT heterostructure compared to MoS2 monolayer, suggesting an improvement in the intrinsic electrocatalytic activity of MoS2.

SCIENTIFIC REPORTS (2021)

Article Materials Science, Multidisciplinary

A theoretical insight into the fracture behavior of the edge-cracked polycrystalline BC3 nanosheets

Ali Dadrasi, Sasan Fooladpanjeh, Alireza Albooyeh, Azam Salmankhani, Amin Hamed Mashhadzadeh, Mohammad Reza Saeb

Summary: The study found that the mechanical properties of monocrystalline BC3 nanosheets decreased with increasing temperature or crack length, with higher properties achieved in the armchair direction. Stress intensity followed a similar trend with temperature but increased with crack length. For polycrystalline BC3 nanosheets, their properties were lower than the corresponding monocrystalline BC3 nanosheets at 300K.

COMPUTATIONAL MATERIALS SCIENCE (2021)

Review Chemistry, Multidisciplinary

Adsorption onto zeolites: molecular perspective

Azam Salmankhani, Seyed Soroush Mousavi Khadem, Farzad Seidi, Amin Hamed Mashhadzadeh, Payam Zarrintaj, Sajjad Habibzadeh, Ahmad Mohaddespour, Navid Rabiee, Eder C. Lima, Mohammadreza Shokouhimehr, Rajender S. Varma, Mohammad Reza Saeb

Summary: This review paper summarizes the latest findings on the use of 2D zeolite adsorbents and discusses their characteristics and applications. By studying three molecular simulation techniques, a better understanding of zeolite adsorption properties can be achieved.

CHEMICAL PAPERS (2021)

Article Nanoscience & Nanotechnology

α-Helical Antimicrobial Peptide Encapsulation and Release from Boron Nitride Nanotubes: A Computational Study

Maryann Zarghami Dehaghani, Farrokh Yousefi, Babak Bagheri, Farzad Seid, Amin Hamed Mashhadzadeh, Navid Rabiee, Payam Zarrintaj, Ebrahim Mostafavi, Mohammad Reza Saeb, Yeu-Chun Kim

Summary: The study analyzed the encapsulation process of antimicrobial peptide HA-FD-13 into boron nitride nanotube (BNNT) using molecular dynamics simulation. Results showed that self-adjustment of the peptide was necessary for complete insertion into the nanotube, and the release process was affected by the interaction between the BNNT after insertion.

INTERNATIONAL JOURNAL OF NANOMEDICINE (2021)

Article Engineering, Mechanical

Fuzzy neural network and coupled gene expression programming/multivariate non-linear regression approach on mechanical features of hydroxyapatite/graphene oxide/epoxy: Empirical and optimization study

Sasan Fooladpanjeh, Ali Dadrasi, Abdorreza Alavi Gharahbagh, Vali Parvaneh

Summary: The study investigates the enhancement of mechanical properties of nanocomposites through experiments and modeling methods, focusing on ternary hybrid composites of graphene oxide/hydroxyapatite/epoxy resin. Results demonstrate that incorporating different graphene oxide and hydroxyapatite significantly improves the mechanical properties of the material, resulting in enhancements in Young's modulus, yield strength, and impact strength.

PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE (2021)

Article Nanoscience & Nanotechnology

Dynamics of Antimicrobial Peptide Encapsulation in Carbon Nanotubes: The Role of Hydroxylation

Maryam Zarghami Dehaghani, Farrokh Yousefi, Farzad Seidi, S. Mohammad Sajadi, Navid Rabiee, Sajjad Habibzadeh, Amin Esmaeili, Amin Hamed Mashhadzadeh, Christos Spitas, Ebrahim Mostafavi, Mohammad Reza Saeb

Summary: This study discusses the encapsulation dynamics of an antimicrobial peptide in CNTs and HCNTs. The results show that the van der Waals interaction energy and free energy of the peptide complexes with CNTs and HCNTs are negative, indicating spontaneous encapsulation. HCNTs exhibit a more stable encapsulation, possibly due to the presence of electrostatic and van der Waals interactions.

INTERNATIONAL JOURNAL OF NANOMEDICINE (2022)

Article Materials Science, Multidisciplinary

Experimental, Modeling, and Optimization Investigation on Mechanical Properties and the Crashworthiness of Thin-Walled Frusta of Silica/Epoxy Nano-composites: Fuzzy Neural Network, Particle Swarm Optimization/Multivariate Nonlinear Regression, and Gene Expression Programming

A. Dadrasi, M. Shariati, Gh A. Farzi, S. Fooladpanjeh

Summary: The experimental study investigated the quasi-static collapse of thin-walled frusta of silica/epoxy nano-composites, finding that adding silica nano-particles increased impact strength and Young's modulus but decreased crashworthiness. The PSO/MNLR approach had better prediction accuracy for parameters compared to other models. Fracture surfaces were analyzed using scanning electron microscopy.

JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2022)

Article Materials Science, Multidisciplinary

Theoretical examination of the fracture behavior of BC3 polycrystalline nanosheets: Effect of crack size and temperature

Ali Dadrasi, Alireza Albooyeh, Sasan Fooladpanjeh, Azam Salmankhani, Amin Hamed Mashhadzadeh, Mohammad Reza Saeb

Summary: In this study, the mechanical and fracture behavior of mono- and polycrystalline BC3 nanosheets were investigated, showing that the number of grain boundaries and crack defects can significantly affect their mechanical properties.

MECHANICS OF MATERIALS (2022)

Article Materials Science, Composites

Cure Kinetics of Samarium-Doped Fe3O4/Epoxy Nanocomposites

Maryam Jouyandeh, Mohammad Reza Ganjali, Mehdi Mehrpooya, Otman Abida, Karam Jabbour, Navid Rabiee, Sajjad Habibzadeh, Amin Hamed Mashahdzadeh, Alberto Garcia-Penas, Florian J. Stadler, Mohammad Reza Saeb

Summary: In this study, samarium-doped Fe3O4 nanoparticles were synthesized and uniformly dispersed in epoxy resin to enhance the curability of the epoxy/amine system. The results showed that the presence of samarium in the Fe3O4 crystal structure catalyzed the cross-linking reaction between epoxy and amine, leading to improved curing of the epoxy system.

JOURNAL OF COMPOSITES SCIENCE (2022)

Review Nanoscience & Nanotechnology

Cell-Seeded Biomaterial Scaffolds: The Urgent Need for Unanswered Accelerated Angiogenesis

Hanieh Shokrani, Amirhossein Shokrani, S. Mohammad Sajadi, Farzad Seidi, Amin Hamed Mashhadzadeh, Navid Rabiee, Mohammad Reza Saeb, Tejraj Aminabhavi, Thomas J. Webster

Summary: This review article summarizes various natural and synthetic scaffolds that support angiogenesis, as well as cell sources and influential factors for angiogenesis with a focus on biomechanical and other stimulatory factors. The article points out that the selection of the best biomaterial and cells remains a contentious area, and highlights parameters that need to be addressed in future studies.

INTERNATIONAL JOURNAL OF NANOMEDICINE (2022)

Article Biochemistry & Molecular Biology

Mechanical properties of multi-walled beryllium-oxide nanotubes: a molecular dynamics simulation study

Yaser Rostamiyan, Navid Shahab, Christos Spitas, Amin Hamed Mashhadzadeh

Summary: Molecular dynamic simulation was used to analyze the mechanical properties of beryllium-oxide nanotubes. The study revealed the influence of different factors on the Young's modulus and failure properties of the nanotubes.

JOURNAL OF MOLECULAR MODELING (2022)

Article Materials Science, Multidisciplinary

Study on multi-field composite strengthening, surface integrity, and microstructural evolution mechanism of 7075-T6 aluminum alloy

Ping Zhang, Xiujie Yue, Yeran Gao, Zhenyong Lin, Shunxiang Wang, Songting Zhang

Summary: This paper investigates the strengthening mechanism of highspeed cutting and solid particle-entrained waterjet peening (HSC-WJP) composite reinforcement on 7075-T6 aluminum alloy. The research results show that composite reinforcement can improve surface quality, reduce surface pits and roughness, and decrease the size of precipitation-free zone (PFZ) at grain boundaries.

VACUUM (2024)

Article Materials Science, Multidisciplinary

Investigation of the hydrophilic nature and surface energy changes of HfO2 thin films prepared by atomic layer deposition

Sangyoon Lee, Hwi Yoon, Sanghun Lee, Seung-min Chung, Hyungjun Kim

Summary: The wettability of metal oxides, particularly HfO2 thin films deposited via atomic layer deposition, and its correlation with surface free energy have been studied. It was found that surface oxygen species significantly affect the intrinsic hydrophilicity of HfO2 thin films, and the crystalline orientations also evolve with film thickness.

VACUUM (2024)

Article Materials Science, Multidisciplinary

A novel strategy for estimating the diffusion behavior of hydrogen in metallic materials with the combined effect of stress corrosion and hydrogenation: Case study of 2.25Cr-1Mo-0.25V high-strength steel

Changdong Yin, Yiwen Wu, Zhou Xu, Dongdong Ye, Jun Yao, Jianjun Chen, Qiang Liu, Xin Ge, Meiling Ding

Summary: This study proposed a new strategy to indirectly estimate the hydrogen diffusivity of metallic materials under tensile stress by combining the electrochemical hydrogen permeation test (EHPT), the hydrogen diffusion descriptive equation based on Fick's law, and hydrogen pre-charged tensile test. The results showed that the hydrogen permeation curve obtained was highly approximate to the theoretical trend. The hydrogen embrittlement (HE) susceptibility of the specimens increased with increasing stress.

VACUUM (2024)

Article Materials Science, Multidisciplinary

Novel valence regulation-vacuum gasification method for separation of selenium and tellurium

Huan Luo, Wei-yi Wang, Xin Yu, Xian-jun Lei, Lang Liu, Guo-zheng Zha, Wen-long Jiang, Bin Yang, Bao-qiang Xu

Summary: Separating selenium and tellurium is a general challenge in material and non-ferrous metallurgical industries. This paper proposes a novel method that achieved efficient separation of selenium and tellurium using gas-liquid equilibrium phase diagram and valence regulation-vacuum gasification technique.

VACUUM (2024)

Article Materials Science, Multidisciplinary

Key role of initial interface on contact characteristics of Pd/p-GaN

Fan Zhang, Rong Xin Wang, Aiqin Tian, Fangzhi Li, Jianping Liu, Hui Yang

Summary: Deposition of Pd/Pt/Au three-layer films on p-GaN under high and ultra-high vacuum conditions was studied to investigate the electrical contact properties. Linear I-V curves were observed in samples deposited under ultra-high vacuum conditions, while nonlinear I-V characteristics were obtained in samples deposited under high vacuum conditions. The study also found that the samples deposited under high vacuum conditions had higher amounts of oxygen and Pd oxide. The oxide layer had an additional influence on the electrical characteristics of the Pd/Pt/Au/p-GaN contact.

VACUUM (2024)

Article Materials Science, Multidisciplinary

Preparation of silicon-nitride ceramic fibers with hafnium compounds loaded on the surface and the high temperature properties

Hongli Liu, Chengzhe Liu, Ying Sui, Zhongxian Liu, Tiangang Zhang, Zhiqiang Zhang, Shuang Sun, Jianwei Jia

Summary: This study utilized polysiloxane and hafnium carbide to produce Si-N-C-O-Hf hybridized ceramic fibers, and obtained ceramic fibers with hemispherical particles on the surface through electrostatic spinning and pyrolysis. The ceramic fibers exhibited excellent thermal stability, oxidation resistance, and high temperature insulation.

VACUUM (2024)

Article Materials Science, Multidisciplinary

Thermoelectric properties of Ga-doped InSb alloys

M. Abaker, Nazar Elamin Ahmed, A. Saad, H. F. Khalil, E. M. M. Ibrahim, A. M. Adam

Summary: This paper systematically studied the internal structure and thermoelectric properties of In1-xGaxSb alloys prepared by melting synthesis at 1123 K. The results showed that doping with Ga in the In sites led to a significant increase in the Seebeck coefficient and power factor, while reducing the thermal conductivity. The maximum dimensionless figure of merit was observed at 403 K.

VACUUM (2024)

Article Materials Science, Multidisciplinary

Structural and optical properties of polyhedral N-doped ZnO@BiVO4 nanocomposite photocatalyst derived from ZIF-8

Fucheng Yu, Jinlong Ren, Jielin Zhang, Haiyang Chen, Xin Tian, Chenchen Feng, Cuixia Li, Jianbin Zhang, Xianxi Tang, Xiaogang Hou

Summary: An environmentally friendly ZnO@BiVO4 composite photocatalyst was prepared using in-situ self-assembly and solvothermal methods, demonstrating good photocatalytic performance. The mass ratio of BiVO4 and NCZ was found to influence the photocatalytic performance of the composite.

VACUUM (2024)

Article Materials Science, Multidisciplinary

High thermoelectric performance of n-type Mg3Bi2 films deposited by magnetron sputtering

Yaoming Shao, Pingping Zheng, Tianhao Dong, Lianghuan Wei, Haifei Wu, Jianxiao Si

Summary: In this paper, Mg3Bi2 films were prepared on glass substrate using magnetron sputtering, and the phase composition and thermoelectric properties of the films were investigated with different atomic ratios. The films displayed a metastable cubic phase and high conductivity when the atomic ratio exceeded stoichiometry.

VACUUM (2024)

Article Materials Science, Multidisciplinary

Simulation of the prebreakdown processes in a cathode microprotrusion with the tip shape varying due to melting

I. V. Uimanov, D. L. Shmelev, S. A. Barengolts

Summary: A two-dimensional axisymmetric model has been developed to study the prebreakdown processes in a cathode microprotrusion under an external electric field. The simulation results show that electrohydrodynamic instability leads to the formation of a nanometer-sized conical protrusion on the microprotrusion tip, significantly accelerating the heating process.

VACUUM (2024)

Article Materials Science, Multidisciplinary

Understanding the role of Pt addition on structure and thermal stability of CrWN glass molding coating in nitrogen molding atmosphere

Weilun Zhang, Di Yang, Feng Gong, Yongjun Chen, Tian Chen, Zhiwen Xie, Sirui Yang

Summary: A novel Pt doping method was designed to improve the thermal stability of CrWN coating. The doping of Pt atoms effectively blocks the coherent growth of the grains and creates a significant mixing effect, resulting in a smooth surface with uniform element distribution.

VACUUM (2024)

Article Materials Science, Multidisciplinary

A systematic study on self-catalyzed growth of InAs/GaSb axial heterostructured nanowires by MOCVD

Xiaoye Wang, Xiaoguang Yang, Wenna Du, Tao Yang

Summary: In this study, the effects of multiple growth parameters on self-catalyzed growth of InAs/GaSb axial heterostructured nanowires on Si substrate by MOCVD were investigated. It was found that the growth temperature and switching time have significant influences on the nanowire growth.

VACUUM (2024)

Article Materials Science, Multidisciplinary

Improved performance of double Cs2AgBiBr6 perovskite solar cells by engineering passivation defects with Co2+additives

Weizhong Cui, Yan Zhao, Can Cui, Xing Liu, Beili Pang, Jianguang Feng, Hongzhou Dong, Liyan Yu, Lifeng Dong

Summary: This study introduces Co2+ cations into Cs2AgBiBr6 film to improve its quality, grain size, and conductivity, resulting in enhanced solar cell efficiency.

VACUUM (2024)

Article Materials Science, Multidisciplinary

Localized corrosion behavior of the Sc microalloyed Al-Cu-Li alloy

Jian Wang, Ke Yang, Xianming Cheng, Yalin Lu, Ganghui Wu, Yang Zhang, Yun Kan

Summary: The corrosion behavior and microstructural evolution of Sc microalloyed Al-3.2Cu-1.5Li alloys were investigated in detail. The microstructural results showed higher levels of dislocations density in the Sc microalloyed sample, which resulted in significantly refined grains and T1 precipitates. Microalloying with Sc changed the corrosion mode of the alloy and localized corrosion was found to occur preferentially at the subgrain within unrecrystallized grains with high grain stored energy.

VACUUM (2024)

Article Materials Science, Multidisciplinary

Fabrication of WO3 photocatalyst by plasma assisted ball milling under different discharge atmospheres

Weifeng Liu, Na Liu, Kaiqiang Song, Meiqin Zeng, Zhongchen Lu

Summary: Monoclinic WO3 prepared through plasma milling exhibits higher photocatalytic activity due to its higher surface area, increased oxygen vacancies, and defects.

VACUUM (2024)