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Density Functional Theory Study of the Impact of Impurities in Silicon Carbide Bulk and Grain Boundaries

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Technical Report,20 May 2019,16 Aug 2019

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CCDC Army Research Laboratory Aberdeen Proving Ground United States

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Density functional theory is used to determine the favorability of defects in the silicon carbide SiC system. Vacancy, substitutional, and interstitial defects are evaluated for bulk crystalline SiC and symmetric tilt sigma 9 122 SiC grain boundaries. Ten impurity atoms are considered however, impurities of carbon, silicon, and silver are initially examined to compare calculated values to those in literature and to validate parameters used in calculations. All systems are relaxed, and the resulting energy difference is related to nondefected structures to determine the formation energy of the impurity. Lower formation energies determine more-stable, and likely more-favorable systems. Generally, carbon vacancies were found to be more stable than silicon vacancies, and substitutional defects were found to be more favorable than interstitial defects. The formation energy in both substitutional and interstitial sites increased as the atomic radius of the impurity atom increased. For grain boundaries, the calculations performed were more complicated and therefore took more computational hours to complete. For some of the elements, it was found that the grain boundary interstitial energies were lower than the most-favored defect site in the bulk lattice, which indicates a preferential desire to segregate at the interface. This project was performed with the intention of predicting structures that are likely to be encountered during processing SiC. This will allow probable cases to be further examined and classified as beneficial or hazardous to the mechanical properties of the material.

Subject Categories:

  • Physical Chemistry
  • Properties of Metals and Alloys

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