density functional theory
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Crystal Defects and Their Characterization in Modern Materials Science
Abstract: The physical and chemical properties of crystalline solids are fundamentally dictated by deviations from structural perfection, known as crystal defects. From the point-scale vacancies that drive diffusion to the planar boundaries that determine mechanical strength, defects serve as the primary "tuning knobs" in material design. This review provides a comprehensive examination of point, line, and planar defects, exploring their formation energetics and their role in plastic deformation via crystallographic slip. …
Published in International Journal of Crystalline Materials · Vol. 3, Issue 1, 2026 · pp. 15–19 Read article