Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 24, Issue 8, Pages 4910-4915Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2cp00116k
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Funding
- Vietnam National Foundation for Science and Technology Development (NAFOSTED) [103.01-2019.318]
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This study utilizes a theoretical model and numerical analysis to reveal the evolution of vacancies during heating. The results indicate that anharmonic effects have a significant impact on the Gibbs energy of vacancy formation.
Vacancies are prevalent point defects in crystals, but their thermal responses are elusive. Herein, we formulate a simple theoretical model to shed light on the vacancy evolution during heating. Vibrational excitations are thoroughly investigated via moment recurrence techniques in quantum statistical mechanics. On that basis, we carry out numerical analyses for Ag, Cu, and Ni with the Sutton-Chen many-body potential. Our results reveal that the well-known Arrhenius law is insufficient to describe the proliferation of vacancies. Specifically, anharmonic effects lead to a strong nonlinearity in the Gibbs energy of vacancy formation. Our physical picture is well supported by previous simulations and experiments.
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