Article
Engineering, Mechanical
M. Naeem, J. C. Diaz-Guillen, Ayesha Khalid, I Guzman-Flores, R. Munoz-Arroyo, Javed Iqbal, R. R. M. Sousa
Summary: In this study, high-temperature plasma nitriding was used to improve the surface hardness and wear resistance of AISI-1045 steel. Post-oxidation treatment was applied to the nitrided samples to investigate its effect. The results showed that the nitrided sample had a white layer, while post-oxidation transformed it into hematite and magnetite phases. The hardness of the nitrided samples significantly increased, although post-oxidation caused a slight decrease. The thickness of the nitrided layer and oxide layer increased with post-oxidation treatment. The nitrided sample exhibited abrasive wear, while the post-oxidized sample showed outstanding wear resistance with an adhesive wear mechanism.
TRIBOLOGY INTERNATIONAL
(2022)
Article
Materials Science, Multidisciplinary
A. S. Grenadyorov, V. O. Oskirko, A. N. Zakharov, I. M. Goncharenko, V. A. Semenov, S. V. Rabotkin, A. A. Solovyev
Summary: This paper discusses the effect of hydrogen-free active screen plasma nitriding on AISI 316L austenitic stainless steel. The results show that the active screen can form hard diffusion layers at lower temperatures and improve corrosion resistance. However, with longer process time, the corrosion resistance decreases.
METALS AND MATERIALS INTERNATIONAL
(2023)
Article
Construction & Building Technology
M. Naeem, A. V. R. Torres, P. L. C. Serra, R. M. Moncao, C. A. Antonia Junior, L. S. Rossino, T. H. C. Costa, C. L. S. C. Costa, Javed Iqbal, R. R. M. Sousa
Summary: This study investigates the improvement of surface properties of AISI-1045 steel through the combination of cathodic cage plasma nitriding and conventional plasma nitriding, which involves the deposition of alloying elements and subsequent nitrogen diffusion to enhance coating adhesion and hardness gradient formation. The results show significant enhancement in hardness and wear resistance, making this duplex treatment method effective for industrial applications.
JOURNAL OF BUILDING ENGINEERING
(2022)
Article
Materials Science, Multidisciplinary
Luiz Henrique Portela de Abreu, Muhammad Naeem, Renan Matos Moncao, Thercio H. C. Costa, Juan C. Diaz-Guillen, Javed Iqbal, Romulo Ribeiro Magalhaes Sousa
Summary: This study combines conventional plasma nitriding and cathodic cage plasma deposition to enhance the surface properties of AISI-M2 steel. The combination effectively improves surface hardness and creates a favorable hardness gradient towards the core, benefiting load-bearing capacity. Duplex-treated samples exhibit iron nitrides and titanium nitride phases. The wear rate and friction coefficient are significantly reduced, and oxidative wear and adhesive wear mechanisms dominate.
Article
Chemistry, Analytical
Mirza Z. Babur, Aiyah S. Noori, Zafar Iqbal, Muhammad Shafiq, Muhammad Asghar, Abdulaziz H. Alghtani, Vineet Tirth, Ali Algahtani, Abid Zaman
Summary: Compared to other types of stainless steels, ferritic stainless steels have lower hardness and wear resistance but excellent corrosion resistance. The use of titanium nitride coating can enhance the tribological properties of ferritic stainless steels, increasing hardness and reducing wear rate.
Article
Materials Science, Multidisciplinary
K. B. Hariharan, B. Suresh Kumar, K. Lenin, S. Dhanabalan, R. Palanisamy, Nimay Chandra Giri, Mohit Bajaj, Hossam M. Zawbaa, Salah Kamel
Summary: This paper investigates the effect of cryogenic treatment on the machining performance of T42 tool on mild steel. By conducting experiments and performing analysis, significant independent variables are identified and empirical models are built to accurately predict the machining performance. The developed models show low deviation from experimental data, making them useful for determining the impact of independent variables on the responses.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Materials Science, Coatings & Films
Mustafa Yazici, Onur Comakli, Tuba Yetim, Ali Fatih Yetim, Ayhan Celik
Summary: In this study, AISI 316L stainless steel samples were produced with different orientations using selective laser melting. Plasma nitriding was performed on the samples, and the effect of orientation on various properties of the stainless steel was investigated. The results showed that the orientation affected the phase composition, microstructure, and properties of the samples. The nitrided samples had higher surface hardness and wear resistance, and these values increased with decreasing orientation angle.
SURFACE & COATINGS TECHNOLOGY
(2023)
Article
Materials Science, Multidisciplinary
Shinichiro Adachi, Takuto Yamaguchi, Nobuhiro Ueda
Summary: Stainless steel-based WC composite layers fabricated by a laser cladding technique exhibit strong mechanical strength, but their wear and corrosion resistance need improvement. Low-temperature plasma nitriding and carburizing can produce a supersaturated solid solution known as the S-phase, enhancing hardness and corrosion resistance.
Article
Metallurgy & Metallurgical Engineering
Junji Miyamoto, Kazushige Tokuno, Masahiro Hagino
Summary: Experimental results showed that sputtered Fe deposited as alpha-Fe or gamma'-Fe4N onto the sample surface during plasma nitriding. The depth of the nitrided layer remained the same under conditions where sputtering did not occur, but increased as the negative bias voltage V-Fe was increased. The presence of FexN on the sample surface, in addition to neutral species, resulted in greater depth of the nitrided layers compared to layers formed only by neutral species.
ISIJ INTERNATIONAL
(2021)
Article
Metallurgy & Metallurgical Engineering
Junji Miyamoto, Ryo Tsuboi, Kazushige Tokuno
Summary: The study investigates the surface properties of AISI H13 tool steel nitrided by atmospheric-pressure plasma, showing that increasing nitrogen gas and decreasing hydrogen gas lead to enhanced hardness. Nitrided samples exhibit changes in surface luster compared to untreated samples, while maintaining similar surface roughness. The nitrided samples also demonstrate improved friction coefficient and wear resistance.
ISIJ INTERNATIONAL
(2021)
Article
Materials Science, Coatings & Films
Zhen Huang, Zi-Xin Guo, Lei Liu, Yuan-Yuan Guo, Jun Chen, Ze Zhang, Jin-Long Li, Yan Li, Yan-Wen Zhou, Ying-Shuang Liang
Summary: Nitriding of AISI 316L austenitic stainless steel under various pulsed bias conditions resulted in different phase structures, thicknesses, and hardness of the nitrided layer, which in turn affected the corrosion resistance of the material.
SURFACE & COATINGS TECHNOLOGY
(2021)
Article
Materials Science, Multidisciplinary
M. D. Manfrinato, L. S. de Almeida, L. S. Rossino, A. M. Kliauga, L. Melo-Maximo, D. Melo-Maximo, R. C. Moron
Summary: This study investigated the effect of treatment temperature on the performance of stainless steel using scratch test. The results showed that increasing temperature worsened failure mechanisms and led to increased residual depth and fluctuating coefficient of friction (COF). In multipass scratch test, higher and scattered COF was observed with high-temperature treatment. Nitriding at 400 degrees C showed the best integrity and stable friction performance.
Article
Computer Science, Interdisciplinary Applications
Acar Can Kocabicak, Magd Abdel Wahab
Summary: This paper investigates the plastic deformation mechanism, hardness and mechanical properties, stress distribution, and strain of AISI 5140 steel during flow forming process through experimental and numerical simulation. The results show significant improvement in hardness and mechanical properties of the part after flow forming.
SIMULATION MODELLING PRACTICE AND THEORY
(2022)
Article
Materials Science, Multidisciplinary
Shinichiro Adachi, Takuto Yamaguchi, Keigo Tanaka, Takashi Nishimura, Nobuhiro Ueda
Summary: AISI 316L stainless-steel-based tungsten carbide composite layers fabricated via laser metal deposition can be improved in hardness and corrosion resistance through heat treatment practices such as low-temperature plasma carburizing and nitriding. Both single carburizing and continuous processes are effective in enhancing the hardness and corrosion resistance of the composite layers, despite the presence of solid-solution carbon and eutectic carbides.
Article
Materials Science, Multidisciplinary
J. Valdes, J. Solis, R. Mercado, J. Oseguera, H. Carreon, C. Aguilar, A. Medina
Summary: After plasma nitriding treatment, the nitrided compound layer of AISI 4140 steel was approximately 5.0 μm thick, with significantly increased microhardness. As the treatment time increased, the abrasivity of the samples decreased due to the increase in nitrided phases and the formation of nanocrystalline size of nitrides.
Article
Materials Science, Multidisciplinary
Amna Ayub, Muhammad Ans, Sehrish Gul, Ahmed M. Shawky, Khurshid Ayub, Javed Iqbal, Muhammad Ali Hashmi, Ahmed Lakhani
Summary: Unfused non-fullerene acceptors have gained interest due to their advantages of simple synthesis, high yields, and low cost. In this study, five structures of unfused non-fullerene acceptors were designed and evaluated for their photovoltaic properties. Among them, UF-M4 showed better absorption and electron mobility, suggesting its potential in organic photovoltaics.
ELECTRONIC MATERIALS LETTERS
(2023)
Article
Chemistry, Physical
Amina Rafique, Hadia Maqbool, Rao Aqil Shehzad, Ijaz Ahmad Bhatti, Khurshid Ayub, Abraham Elmushyakhi, Ahmed M. Shawky, Javed Iqbal
Summary: Density functional theory was used to investigate the effects of multiple doping on the properties of adamanzane materials. The study found that the doping introduced excess electrons, resulting in increased HOMO energies and reduced HOMO-LUMO gap. The materials exhibited remarkable nonlinear optical response.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Physical
Ehsan Ullah Rashid, Nabil Al-Zaqri, Ahmed Boshaala, Ismail Warad, Javed Iqbal, Muhammad Ans, Muhammad Rizwan, Mahmoud A. A. Ibrahim, Rasheed Ahmad Khera
Summary: In this study, seven new small-donor molecules with improved photon absorption, charge mobility, and morphology of photovoltaic molecules were developed by end-groups manipulations. Optical and electronic characteristics of the molecules were analyzed using computational methods. The newly developed molecules exhibited redshift in absorption, smaller bandgap, and better charge mobility compared to the reference molecule. Among the newly created molecules, U1 showed excellent optoelectronic properties and could be considered for manufacturing efficient organic solar cells in the future.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Ehsan Ullah Rashid, N. M. A. Hadia, Ahmed M. Shawky, Nashra Ijaz, Manel Essid, Javed Iqbal, Naifa S. Alatawi, Muhammad Ans, Rasheed Ahmad Khera
Summary: In this current DFT study, seven semiconducting acceptor molecules (ID1-ID7) are computationally designed by modifying the parent molecule (IDR). A list of the optoelectronic properties of these molecules is compiled based on a DFT exploration at a carefully selected level of theory. The modified acceptors show improved optoelectronic properties and may be further investigated for empirical usage in the production of organic solar cells with enhanced photovoltaic capabilities.
Article
Chemistry, Multidisciplinary
Mafia Rani, N. M. A. Hadia, Ahmed M. Shawky, Rana Farhat Mehmood, Shanza Hameed, Saba Zahid, Javed Iqbal, Naifa S. S. Alatawi, Asma Ahmed, Rasheed Ahmad Khera
Summary: To enhance the photovoltaic properties of organic photovoltaic cells, seven A-pi-D-pi-A (acceptor-bridge-donor-bridge-acceptor) type molecules (TM1-TM7) were developed by modifying the electron accepting ends of the reference molecule (TMR). The optical and quantum chemical parameters of these synthesized molecules were investigated using density functional theory. Various parameters that can measure and improve the efficiency of solar cells were analyzed, and it was concluded that the proposed structures are superior to the reference in terms of maximum solar energy yield.
Article
Biochemical Research Methods
Areeba Asif, Nimra Maqsood, Sahar Javaid Akram, Muhammad Nouman, Abraham Elmushyakhi, Ahmed M. Shawky, Javed Iqbal
Summary: This study focused on modeling and DFT analysis of reference and designed structures to create profitable solar cell candidates. Optoelectronic properties were computed using DFT and time dependent-DFT approaches, evaluating the influence of terminal acceptors on various parameters. The newly designed architectures showed superior performance to the reference molecule, with improved charge density dispersion and thermal stability. The derived geometries exhibited higher absorbance, narrower bandgap, and enhanced photovoltaic attributes, suggesting their potential for building elite solar cells.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2023)
Article
Biochemical Research Methods
Rao Aqil Shehzad, Javed Iqbal, Shaukat Ali, Hafeez Anwar
Summary: Researchers derived new molecules from Z-shaped heptazethrene and measured their photovoltaic parameters, finding higher power conversion efficiency and stability compared to the reference materials. This study is important for enhancing the efficiency of solar cells.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2023)
Article
Biochemical Research Methods
Mehvish Perveen, N. M. A. Hadia, Asima Noreen, Rana Farhat Mehmood, Samia Nasr, I. S. Yahia, Rasheed Ahmad Khera, Javed Iqbal
Summary: This study investigates the drug loading ability of graphyne for the amiodarone drug for the first time. The efficacy of graphyne as a carrier for amiodarone is evaluated using density functional theory calculations. The results indicate that the amiodarone@graphyne complex is stable and non-covalent forces exist between the carrier and the drug. The findings suggest that graphyne can be used as a drug carrier and may open up possibilities for drug delivery applications of 2D nanomaterials. Overall, this theoretical work is important and rates 8 points.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2023)
Article
Energy & Fuels
Riaz Hussain, Muhammad Adnan, Kainat Atiq, Muhammad Usman Khan, Zahoor H. Farooqi, Javed Iqbal, Robina Begum
Summary: Si-OMeTPA is gaining attention as a potential hole transport material in PSCs due to its energy tuning capabilities, strong absorption, and high PCE. This study introduces eight new donors (PEH1-PEH8) with 4,4-diphenyl-4H-silolo[3,2-b:4,5-b'] dithiophene as the central-core unit and explores their electronic and optical performance. Theoretical characterization using DFT and TD-DFT computations reveals the photo-physical and optoelectronic properties of these materials, including DOS, optical properties, open-circuit voltage, TDM, FMO alignment, and reorganization energies. PEH8 exhibits excellent absorbance and an optical band gap of 0.91 eV. Additionally, the charge shifting at the donor-acceptor interface of PEH8/PC61BM is investigated. This research is crucial for developing efficient PSCs with suitable photovoltaic molecules for light harvesting and charge transportation.
Article
Chemistry, Physical
Zubera Naseem, Rao Aqil Shehzad, Sobia Jabeen, Suman Tahir, Farwa Mushtaq, Muhammad Zahid, Javed Iqbal
Summary: The current research focuses on eutectic mixtures formulated by combining hydrogen bond donors and acceptor molecules. Density functional theory is used to examine the molecular dynamics and validate the method. Among the five solvents studied, DES1 (ChCl: EG) is found to be the best solvent with various favorable properties. The density of states is utilized to evaluate the electronic structure of the experimentally prepared DESs.
Article
Chemistry, Physical
Waqas Akram, Waqar Ali Zahid, Lamia Abu El Maati, Reem Altuijri, Ismail Hossain, Mohammed Salim Akhter, Javed Iqbal
Summary: This study proposes a push-pull molecular engineering strategy to design highly functional hole transport materials (HTMs) for perovskite solar cells (PSCs). The designed HTMs exhibit promising charge separation and transport throughout the molecule, as well as stabilized HOMO energy levels and large stokes shift values. They also have smaller hole reorganization energy and higher solvation-free energy values, indicating enhanced hole mobility and better solubility. Overall, this study broadens our understanding of push-pull molecular engineering for versatile carbazole-based HTMs and their potential applications in efficient PSCs.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Energy & Fuels
Waqar Ali Zahid, Waqas Akram, Muhammad Fiaz Ahmad, Khurshid Ayub, Javed Iqbal
Summary: In this study, five new hole-transporting materials (HTMs) based on dimethylfluorene were designed and synthesized for potential use in high-efficiency perovskite solar cells (PSCs). The electronic and photovoltaic properties of the designed HTMs were investigated using density functional theory (DFT) calculations. The results showed that the designed HTMs possess superior planarity, deeper HOMOs energies, high solubility, and small energy band gap (Eg), leading to enhanced hole extraction and efficacious solution processing properties for PSCs.
Article
Spectroscopy
Waqar Ali Zahid, Waqas Akram, Muhammad Fiaz Ahmad, Saleem Iqbal, Shaimaa A. M. Abdelmohsen, Meznah M. Alanazi, Abraham Elmushyakhi, Ismail Hossain, Javed Iqbal
Summary: In this study, highly efficient organic hole-transporting materials (HTMs) were designed using Schiff base chemistry by modifying a phenothiazine-based core with triphenylamine through end-capped acceptor engineering via thiophene linkers. The designed HTMs exhibited superior planarity and attractive forces, improving the charge transport behavior and efficiency of perovskite solar cells. They also showed high solubility and enhanced power conversion efficiency and open-circuit voltage compared to the reference molecule.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Biochemical Research Methods
Ali Raza Ayub, Gulzaib Basharat, Salba Arshad, Sidra Nazir, Hira Hamid, Saher Mubeen Arshed, Muhammad Nauman Zahid, Javed Iqbal, Khurshid Ayub
Summary: In this study, the therapeutic potential of carbon nanocone oxide (ONC) as a carrier for the drug zidovudine in the treatment of HIV was investigated using density functional theory (DFT). The results showed that ONC acts as a donor and zidovudine as an acceptor, with charge transfer between the two. The analysis of various molecular properties indicated the stability of the drug-carrier interaction. The excited state analysis revealed a significant red shift in the zidovudine-ONC complex. Overall, the study demonstrated that ONC has potential as a carrier for zidovudine in HIV treatment.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2023)
Review
Chemistry, Multidisciplinary
Mehr-Un Nisa, Nimra Nadeem, Muhammad Yaseen, Javed Iqbal, Muhammad Zahid, Qamar Abbas, Ghulam Mustafa, Imran Shahid
Summary: This review explores the applications of graphene derivative (GO/rGO) with tungsten oxide nanocomposites in various areas such as supercapacitors, electrochromism, photocatalysis, and energy sensing. It discusses the properties of tungsten oxide and its enhancement by incorporating graphene derivatives. The focus of the review is on summarizing the 5-year applications of GO/rGO-based tungsten oxide nanocomposites in energy storage, gas sensors, electrochromism, and photocatalysis, while also identifying research gaps and proposing new ideas for further improvement.
JOURNAL OF NANOSTRUCTURE IN CHEMISTRY
(2023)
