vacancy formation energy
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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