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Mechanical and magneto-electronic properties of europium lanthanide-based cubic perovskites EuYO_(3)(Y=Cr, Mn, Fe): An ab initio study

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Journal of Rare Earths 2024年第3期42卷 562-569,I0005页

作者： Hayat Ullah Azra Sarwar Sajad Ali Rabah Khenata Abdelmadjid Bouhemadou Saad Bin-omran Department of Physics Women University of Azad Jammu&Kashmir Bagh 10250Pakistan Department of Physics Abdul Wali Khan UniversityMardan23200KPPakistan LPQ3M Laboratory Institute of Science and TechnologyUniversity of Mascara29000MascaraAlgeria Laboratory for Developing New Materials and Their Characterization Farhat Abbas University Setif l19000SetifAlgeria Department of Physics and Astronomy College of ScienceKing Saud UniversityP.O.Box 2455Riyadh11451Saudi Arabia

Computational calculations using density functional theory(DFT) were performed for the first time using the full potential linearized augmented plane wave plus local orbital method(FP-LAPW + LO) to determine the structural, elastic, electronic and magnetic properties of europium-based cubic perovskites EuYO_(3)(Y=Cr, Mn, Fe). The exchange correlation potentials of GGA along with some analytical methods were adopted for the computation of structural and elastic properties. Moreover, the GGA + U formalism was also added for obtaining more precise electronic and magnetic properties, particularly to address the Eu-4f and Y-3d orientations in the spin-polarized double cell symmetry. The observed lattice parameters of these compounds are consistent with experiment. The observed bulk moduli predict that EuCrO_(3) is harder and less compressible than EuMnO_(3) and EuFeO_(3). The calculated tolerance factors of these compounds are within the cubic symmetry range. Our computed critical radius of EuCrO_(3) shows that EuCrO_(3) has a larger migration energy. Based on their elastic properties, these compounds are ductile in nature. We also computed the thermal properties of these compounds. The band structures and density of states show that these compounds are metallic in character. The lowest ground state energy and magnetic moments of these compounds expose their ferromagnetic nature. The metallic nature and strong ferromagnetism of these compounds make them promising applicants for application in spintronic.

关键词： Perovskites GGA+U Elastic constants Band structure Magnetic moments Rare earths

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iPhosD-PseAAC:Identification of phosphoaspartate sites in proteins using statistical moments and PseAAC

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BIOCELL 2021年第5期45卷 1287-1298页

作者： ALAA omran ALMAGRABI YASER DAANIAL KHAN SHER AFZAL KHAN Faculty of Computing and Information Technology Department of Information SystemsKing Abdulaziz UniversityJeddah80200Saudi Arabia Department of Computer Science School of Systems and TechnologyUniversity of Management and TechnologyLahore54770Pakistan Department of Computer Sciences Abdul Wali Khan University MardanMardan23200Pakistan

Phosphoaspartate is one of the major components of eukaryotes and prokaryotic two-component signaling pathways,and it communicates the signal from the sensor of histidine kinase,through the response regulator,to the DNA alongside transcription features and initiates the transcription of correct response ***,the prediction of phosphoaspartate sites is critical,and its experimental identification can be expensive,time-consuming,and *** this purpose,we propose iPhosD-PseAAC,a new computational model for predicting phosphoaspartate sites in a particular protein sequence using Chou’s 5-steps rues:(1)Benchmark dataset.(2)The feature extraction techniques such as pseudo amino acid composition(PseAAC),statistical moments,and position relative features.(3)For the classification,artificial neural network AAN will be used.(4)In this step,10-fold cross-validation and self-consistency testing will be used for *** self-consistency testing,100%Acc is achieved,whereas,for 10-fold crossvalidation 95.14%Acc,95.58%Sn,94.70%Sp and 0.95 MCC are observed.(5).The final step is the development of a user-friendly web server for the ease of ***,the iPhosD-PseAAC is the first and novel predictor for accurate and efficient identification of phosphoaspartate sites.

关键词： Phosphorylation Phosphoaspartate Prediction 5-step rule Statistical moments PseAAC

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Blockchain-as-a-Utility for Next-Generation Healthcare Internet of Things

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Computers, Materials & Continua 2021年第7期68卷 359-376页

作者： Alaa omran Almagrabi Rashid Ali Daniyal Alghazzawi Abdullah AlBarakati Tahir Khurshaid Department of Information Systems Faculty of Computing and Information TechnologyKing Abdulaziz UniversityJeddah21589Saudi Arabia School of Intelligent Mechatronics Engineering Sejong UniversitySeoul05006Korea Department of Electrical Engineering Yeungnam UniversityGyeongsan38541Korea

The scope of the Internet of Things(IoT)applications varies from strategic applications,such as smart grids,smart transportation,smart security,and smart healthcare,to industrial applications such as smart manufacturing,smart logistics,smart banking,and smart *** the advancement of the IoT,connected devices become smart and intelligent with the help of sensors and ***,issues and challenges need to be addressed regarding the data reliability and protection for signicant nextgeneration IoT applications like smart *** these next-generation applications,there is a requirement for far-reaching privacy and security in the ***,blockchain systems have emerged as a key technology that changes the way we exchange *** emerging technology has revealed encouraging implementation scenarios,such as secured digital *** a technical advancement,the blockchain network has the high possibility of transforming various industries,and the next-generation healthcare IoT(HIoT)can be one of those *** have been several studies on the integration of blockchain networks and ***,blockchain-as-autility(BaaU)for privacy and security in HIoT systems requires a systematic *** paper reviews blockchain networks and proposes BaaU as one of the *** proposed BaaU-based framework for trustworthiness in the next-generation HIoT systems is divided into two *** rst scenario suggests that a healthcare service provider integrates IoT sensors such as body sensors to receive and transmit information to a blockchain network on the IoT *** second proposed scenario recommends implementing smart contracts,such as Ethereum,to automate and control the trusted devices’subscription in the HIoT services.

关键词： blockchain next-generation IoT privacy and security healthcare IoT complex healthcare applications

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Geochemistry of Late Cretaceous (60-67 Ma) igneous activities in the Hebrides Terrace seamount (guyot) area, Scotland

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Chinese Journal Of Geochemistry 2005年第1期24卷 9-17页

作者： M. El-Tokhi M. omran A. El-Muslem Geology Dept. Mansoura University Damietta 34517 EgyptGeology Dept. Mansoura University Damietta 34517 EgyptGeology Dept.United Arab Emirates University 17551 United Arab Emirates

Tholeiitic basalts in various stages of alteration were dredged from Late Cretaceous volcanic rocks (60-67 Ma) in the Hebrides Terrace seamount area in the Atlantic Ocean. These rocks are extrusive olivine basalts, including high- and low-Al basalts. High-Al basalts are depleted in MgO, CaO, Cr, Sc, V, Sr, Zr and enriched in TiO-2, Na-2O, Nb, Rb as compared with low-Al basalts. Petrography and bulk-rock composition (major, trace and rare-earth elements) data defined clear tholeiitic suites displaying possible liquid lines of descent related to different degrees of crystal fractionation and partial melting. Isotopic dating of dredged samples gave the guyot an age of 60-67 Ma, in support of the assumption that it was formed during the Late Cretaceous.

关键词：地球化学白垩纪硅采样标准火成活性苏格兰

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Polybrominated diphenyl ethers and“novel”brominated flame retardants in floor and elevated surface house dust from Iraq:Implications for human exposure assessment

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Emerging Contaminants 2016年第1期2卷 7-13页

作者： Layla Salih Al-omran Stuart Harrad School of Geography Earthand Environmental SciencesUniversity of BirminghamBirminghamB152TTUK Division of Food Science College of AgricultureUniversity of BasrahBasrahIraq

Concentrations of polybrominated diphenyl ethers(PBDEs)and selected novel brominated flame retardants(NBFRs)were measured in indoor dust from the living areas of 18 homes in Basrah,*** is the first report of contamination of the Iraqi environment with these *** evaluate the implications for human exposure,samples were collected from both the floor and from elevated surfaces like tables,shelves and *** normalised for the organic carbon content of the dust sample,concentrations in elevated surface dust of BDE-99,BDE-209,pentabromoethylbenzene(PBEB),bis(2-ethylhexyl)3,4,5,6-tetrabromophthalate(BEH-TEBP),and decabromodiphenylethane(DBDPE)exceeded significantly(p<0.05)those in floor dust from the same *** suggests that previous studies that base estimates of adult exposure via dust ingestion on floor dust,may underestimate *** underestimation is less likely for toddlers who are far more likely to ingest floor *** of PBDEs and NBFRs in indoor dust from Basrah,Iraq are at the lower end of levels reported *** PBDE contamination pattern in our samples suggests that use in Iraq of the Deca-BDE formulation,exceeds substantially that of Penta-BDE,but that use of the Octa-BDE formulation has been higher in Iraq than in some other ***,our estimates of exposure to our target BFRs via dust ingestion for the Iraqi population fall well below the relevant health-based limit values.

关键词： PBDEs NBFRs Floor dust Elevated surface dust Iraq Human exposure

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Zircon U-Pb Ages and Magmatic History of the Kashan Plutons in the Central Urumieh-Dokhtar Magmatic Arc,Iran:Evidence for Neotethyan Subduction during Paleogene-Neogene

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Journal of Earth Science 2020年第1期31卷 53-68页

作者： Tayebeh Khaksarc Nematollah Rashidnejad-omran Fukun Chen Shu-Guang Song Shuang-Qing Li Majid Ghaderi Department of Geology Tarbiat Modares UniversityTehran 14115-175Iran School of Earth and Space Sciences University of Science and Technology of ChinaHefei 230026China School of Earth and Space Sciences Peking UniversityBeijing 100871China

The Kashan plutons are situated in the central part of Urumieh-Dokhtar magmatic arc recording subduction-related magmatism within the Alpine-Himalayan orogeny in *** rocks consist of different calc-alkaline plutonic rocks including gabbro,gabbroic diorite,microdiorite,monzodiorite,tonalite,granodiorite,and *** plutons were emplaced into the Jurassic sedimentary units(Shemshak Formation)and the Eocene calc-alkaline volcanic and pyroclastic *** U-Pb zircon ages show that the Kashan plutons formed during two main periods at 35.20±0.71 Ma in the Late Eocene(Priabonian)and at 18.90±0.84,19.26±0.83,19.30±1.2,and 17.3±1.8 Ma in the Early Miocene(Burdigalian).The reported events in the Kashan plutons imply the final phases of subductionrelated magmatism before the collision which happened between the Arabian and Iranian plates in the Middle *** plutonic activity in the Kashan region occurred during the transition from Eocene subduction-related setting to Middle Miocene collisional setting.

关键词： zircon U-Pb dating plutonic episodes Kashan Urumieh-Dokhtar magmatic arc Iran

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Heavy mineral composition and texture of the recently formed fluvial delta sediment of Lake Nasser/Nubia,Egypt and Sudan

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International Journal of Sediment Research 2022年第1期37卷 70-82页

作者： omran E.Frihy Essam A.Deabes Abdelaleem A.budia Ahamed Adawi Coastal Research Institute National Water Research Center Nuclear Materials Authority

Surficial sediment samples collected from the recently formed fluvial delta in Lake Nasser/Nubia (Egypt and Sudan) in conjunction with data on bottom current and depth soundings are examined to interpret hydraulic-sorting processes and transport/depositional ***～500 km long northeastwardtrending lake,lies within Egypt and Sudan,is created as a result of the construction of the Aswan High Dam in *** original grain-size distribution and heavy mineral compositions of these samples help to characterize the classical depositional features of the recently formed underwater delta-front and prodelta *** from the south,those delta-front deposits,which floor most of the narrow-shallow basin of Lake Nubia,are characterized by thick coarse-grained sandy deposits,rich in heavy minerals (averaged 12.8%).This delta-front is followed to the northeast by thin layers of prodelta mud,poor in heavy mineral contents (averaged 0.6%).These layers cover the entire broad basin of Lake *** northeasterly downslope fining-trend,along with a continuous decrease in heavy mineral composition,along the length of the lake,are attributable to processes of grain sorting,which take place due to contrasting densities and grain *** processes lead to the concentration of heavy mineral placer,mostly in the delta-front *** sorting mechanism,in turn,is controlled by the interplay of unidirectional-directed northeastward current,physiographic characteristics of the lake,including topographic configuration,geometry (cross-section),and floor topography (slope gradient).In terms of mineral exploration,the highest proportion of mineral grades in the delta-front sediments is likely to be considered as a viable source for economic placers that require more planning initiatives for industrial and commercial evaluation.

关键词： Heavy mineral Fluvial delta sediments Delta-front Aswan high dam Hydraulic-sorting processes

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Oligocene subduction-related plutonism in the Nodoushan area,Urumieh-Dokhtar magmatic belt: Petrogenetic constraints from U-Pb zircon geochronology and isotope geochemistry

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Geoscience Frontiers 2019年第2期10卷 725-751页

作者： Badieh Shahsavari Alavijeh Nematollah Rashidnejad-omran Fatma Toksoy-K?ksal Wenliang Xu Jalil Ghalamghash Department of Geology Faculty of Basic SciencesTarbiat Modares University Department of Geological Engineering Middle East Technical University College of Earth Sciences Jilin University State Key Laboratory of Geological Processes and Mineral Resources China University of Geosciences Research Institute for Earth Sciences Geological Survey of Iran

Geochemical data and Sr-Nd isotopes of the host rocks and magmatic microgranular enclaves(MMEs)collected from the Oligocene Nodoushan Plutonic Complex(NPC) in the central part of the Urumieh-Dokhtar Magmatic Belt(UDMB) were studied in order to better understand the magmatic and geodynamic evolution of the UDMB. New U-Pb zircon ages reveal that the NPC was assembled incrementally over ca. 5 m.y., during two main episodes at 30.52 ± 0.11 Ma and 30.06 ± 0.10 Ma in the early Oligocene(middle Rupelian) for dioritic and granite intrusives, and at 24.994 ± 0.037 Ma and 24.13 ± 0.19 Ma in the late Oligocene(latest Chattian) for granodioritic and diorite porphyry units,respectively. The spherical to ellipsoidal enclaves are composed of diorite to monzodiorite and minor gabbroic diorite(SiO_2 = 47.73-57.36 wt.%; Mg# = 42.15-53.04); the host intrusions are mainly granite,granodiorite and diorite porphyry(SiO_2 = 56.51-72.35 wt.%; Mg# = 26.29-50.86). All the samples used in this study have similar geochemical features, including enrichment in large ion lithophile elements(LILEs, e.g. Rb, Ba, Sr) and light rare earth elements(LREEs) relative to high field strength elements(HFSEs) and heavy rare earth elements(HREEs). These features, combined with a relative depletion in Nb,Ta, Ti and P, are characteristic of subduction-related magmas. Isotopic data for the host rocks display ISr = 0.705045-0.707959, εNd(t) =-3.23 to +3.80, and the Nd model ages(TDM) vary from 0.58 Ga to 1.37 Ga. Compared with the host rocks, the MMEs are relatively homogeneous in isotopic composition,with Isr ranging from 0.705513 to 0.707275 and εNd(t) from -1.46 to 4.62. The MMEs have TDM ranging from 0.49 Ga to 1.39 Ga. Geochemical and isotopic similarities between the MMEs and their host rocks demonstrate that the enclaves have mixed origins and were most probably formed by interactions between the lower crust-and mantle-derived magmas. Geochemical data, in combination with geodynamic evidence, suggest that

关键词： Urumiehe-Dokhtar magmatic belt Granitoid rocks Subduction Zircon U-Pb ages Radiogenic isotopes Central Iran

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First-principles study of structural,electronic,and optical properties of cubic InAs_xN_yP_(1-x-y) triangular quaternary alloys

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Chinese Physics B 2017年第1期26卷 425-432页

作者： I Hattabi A Abdiche F Soyalp R Moussa R Riane K Hadji S Bin-omran R Khenata Laboratoire synthese et Catalyse Ibn Khaldoun Universite of Tiaret Tiaret 14000 Algeria Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M) Departement de Technologie Universite de Mascara Mascara 29000 Algeria Department of Physics Faculty of Education Yuzuncu Ytl University 65080 Van Turkey Science and Technology D6partement Ibn Khaldoun Universite de Tiaret Tiaret 14000 Algeria Department of Physics and Astronomy College of Science King Sand University Riyadh 11451 Saudi Arabia

In this paper, we investigated the structural, electronic and optical properties of InAs, InN and InP binary compounds and their related ternary and quaternary alloys by using the full potential linearized augmented plane wave（FP-LAPW）method based on density functional theory（DFT）. The total energies, the lattice parameters, and the bulk modulus and its first pressure derivative were calculated using different exchange correlation approximations. The local density approach（LDA） and Tran–Blaha modified Becke–Johnson（TB-m BJ） approximations were used to calculate the band *** variations of the lattice parameters, the bulk modulus and the band gap with compositions x and y are ***, the optical properties and the dielectric function, refractive index and loss energy were computed. Our results are in good agreement with the validated experimental and theoretical data found in the literature.

关键词： density functional theory full potential linearized augmented plane wave Tran–Blaha modified Becke–Johnson approximations InAsxNyP1-x-y

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Structural, electronic, elastic, and thermal properties of CaNiH3 perovskite obtained from first-principles calculations

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Chinese Physics B 2018年第3期27卷 384-390页

作者： S Benlamari H Bendjeddou R Boulechfar SAmara Korba H Meradji R Ahmed S Ghemid R Khenata S Bin omran Laboratoire LPR Departement de Physique Faculté des Sciences Université Badji Mokhtar Annaba Algeria Department of Physics Faculty of Science Universiti Teknologi Malaysia UTM Skudai 81310 Johor Malaysia Laboratoire de Physique Quantique et de Modelisation Mathematique de la Matiere (LPQ3M) Universite de Mascara-29000-Algeria Department of Physics and Astronomy College of Science King Sand University P.O. Box 2455 Riyadh 11451 Saudi Arabia

A theoretical study of the structural, elastic, electronic, mechanical, and thermal properties of the perovskite-type hydride CaNiH3 is presented. This study is carded out via first-principles full potential （FP） linearized augmented plane wave plus local orbital （LAPW＋lo） method designed within the density functional theory （DFT）. To treat the exchange-correlation energy/potential for the total energy calculations, the local density approximation （LDA） of Perdew-Wang （PW） and the generalized gradient approximation （GGA） of Perdew-Burke-Ernzerhof （PBE） are used. The three independent elastic constants （C11, C12, and C44） are calculated from the direct computation of the stresses generated by small strains. Besides, we report the variation of the elastic constants as a function of pressure as well. From the calculated elastic constants, the mechanical character of CaNiH3 is predicted. Pertaining to the thermal properties, the Debye temperature is estimated from the average sound velocity. To further comprehend this compound, the quasi-harmonic Debye model is used to analyze the thermal properties. From the calculations, we find that the obtained results of the lattice constant （ao）, bulk modulus （Bo）, and its pressure derivative （B0′） are in good agreement with the available theoretical as well as experimental results. Similarly, the obtained electronic band structure demonstrates the metallic character of this perovskite-type hydride.

关键词： perovskite-type hydrides elastic constants hydrogen storage materials

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