First-principles prediction of point defect energies and concentrations in the tantalum and hafnium carbides
First-principles calculations are combined with a statistical-mechanical model to predict the equilibrium point-defect concentrations in the refractory carbides TaC and HfC as a function of temperature and chemical composition. Several different types of point defects (vacancies, interstitials, anti...
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| Main Authors | , , |
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| Format | Journal Article |
| Language | English |
| Published |
06.07.2024
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| Abstract | First-principles calculations are combined with a statistical-mechanical
model to predict the equilibrium point-defect concentrations in the refractory
carbides TaC and HfC as a function of temperature and chemical composition.
Several different types of point defects (vacancies, interstitials, antisite
atoms) and their clusters are treated in a unified manner. The defect
concentrations either strictly follow or can be closely approximated by
Arrhenius functions with parameters predicted by the model. The model is
general and applicable to other carbides, nitrides, borides, or similar
chemical compounds. Implications of this work for understanding the diffusion
mechanisms in TaC and HfC are discussed. |
|---|---|
| AbstractList | First-principles calculations are combined with a statistical-mechanical
model to predict the equilibrium point-defect concentrations in the refractory
carbides TaC and HfC as a function of temperature and chemical composition.
Several different types of point defects (vacancies, interstitials, antisite
atoms) and their clusters are treated in a unified manner. The defect
concentrations either strictly follow or can be closely approximated by
Arrhenius functions with parameters predicted by the model. The model is
general and applicable to other carbides, nitrides, borides, or similar
chemical compounds. Implications of this work for understanding the diffusion
mechanisms in TaC and HfC are discussed. |
| Author | Mishin, Y Khatri, I Koju, R. K |
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| BackLink | https://doi.org/10.48550/arXiv.2407.05152$$DView paper in arXiv |
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| Snippet | First-principles calculations are combined with a statistical-mechanical
model to predict the equilibrium point-defect concentrations in the refractory... |
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| Title | First-principles prediction of point defect energies and concentrations in the tantalum and hafnium carbides |
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