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6 articles for “vacancy formation energy”
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Investigations into the Mechanical and Thermal Properties of Fe3C Compound: A Comprehensive Analysis
Abstract: Exploration of mechanical properties of Fe3C powder using Williamson-Hall analysis by using Mechanical alloying technique. The primary objective of this study is to investigate the lattice strain (LS) and nanocrystalline size (CS) in an Fe3C produced from powder using the Mechanical Alloying Method (MAM). By the repeated mechanical crushing, the LS created by MAM is expected to decrease while the CS is anticipated to reduce the particle size. To accomplish …
Published in Journal of Polymer & Composites · Vol. 11, Issue 12, 2023 · pp. 225–234 Read article
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Impact of Shape, Size and Crystal Structure on Vacancy Related Properties of Gold Nanoparticles
Abstract: It is necessary to consider defects to explain the electron movement, thermal transport and mechanical properties of materials. In the present study, a simple quantitative model for cohesive energy of nanoparticles is extended to determine the size, shape and crystal structure effect on vacancy formation energy, vacancy entropy, and vibrational frequency in free surface Au nanoparticles. Vacancy entropy variation with size has been studied for spherical, regular octahedral, regular hexahedral …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 223–229 Read article
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Exploring the Impact of Lattice Strain on the Debye-Waller Factor in Iron Nanoparticles: A Comprehensive Analysis
Abstract: This study systematically investigates the influence of lattice strain and particle size in iron powder produced through milling, employing X-ray powder diffraction. The determination of lattice strain (ε) and the Debye-Waller factor (B) is accomplished by analyzing Bragg reflection half-widths and integrated intensities. Significantly, the Debye-Waller factor exhibited a notable increase with lattice strain. By establishing a correlation between stress and the influential Debye-Waller factor, we derived a precise relationship …
Published in Journal of Polymer & Composites · Vol. 11, Issue 12, 2023 · pp. 215–224 Read article
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Anisotropic Debye-Waller Factors and Debye Temperatures in Hexagonal Close-Packed Elements: A Comprehensive Compilation and Analysis
Abstract: In this study, we have investigated the anisotropic behavior of Debye-Waller factors (DWFs) and Debye temperatures (DTs) in three distinct materials: hexagonal rhenium (Re), osmium (Os), and thallium (Tl). We conducted a comparative analysis, aligning our experimental data on directional Debye temperatures with theoretical calculations. This exercise provided valuable insights into the concurrence between practical and theoretical approaches, thereby offering a critical evaluation of the accuracy and reliability of theoretical …
Published in Journal of Polymer & Composites · Vol. 11, Issue 12, 2023 · pp. 32–39 Read article
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The Effect of Rare Earth (RE) Metal Doping of Zno, On Magnetic and Optical Properties of Zno Crystals Structure
Abstract: The magnetic and optical properties of magnetic semiconductors relays on the crystal structure, type and amount of dopant ions, and particle size. Then, the effect of rare earth metal (Dy, Eu, and La) doping on crystal structures, magnetic properties and optical properties are seen. It is revealed that the optical band gap of ZnO decrease down from 3.37eV up on doping with RE metals. Then, the Hamiltonian of the system …
Published in International Journal of Crystalline Materials · Vol. 2, Issue 2, 2025 · pp. 28–40 Read article
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Mn Doping–Induced Enhancement of Ethanol Gas Sensitivity in CuO/Cu₂O/Cu Composites
Abstract: A composite of CuO/Cu2O/Cu was synthesized by heating cupric acetate up to 600 °C for 2 hours in air. The properties of pure CuO films and CuO/Cu2O/Cu films were compared. Films were fabricated by the doctor blade method. Polyethylene glycol was used as a binder to prepare films. Mn was doped to composite to enhance the gas sensing properties. Compositions of Mn doped samples were confirmed using XRFS. According to …
Published in Journal of Materials & Metallurgical Engineering · Vol. 16, Issue 1, 2026 · pp. 52–61 Read article