Bridging the gap between theory and experiment in vacancy concentration, C/N/O diffusivity, and divacancy interaction in tungsten: Role of vacancy-C/N/O interaction

Light element solutes such as carbon (C), nitrogen (N), and oxygen (O) are impurities commonly seen in tungsten alloys, often exerting great impact on materials properties due to their strong interaction with defects. In this work, we conducted a comprehensive investigation into the atomistic properties of small vacancy-impurity defect complexes in tungsten using rigorous first-principles calculations. Through the integration of a statistical approach, we meticulously examined the concentration distributions of these complexes across various temperatures and impurity concentrations. Our findings reveal that the introduction of C/N/O impurities significantly augments the concentration of vacancy-type defects to a level well above the thermal equilibrium vacancy concentration in pure tungsten. Moreover, we conducted a thorough assessment of the diffusivity of C/ N/O atoms, conclusively demonstrating that the inclusion of the vacancy trapping effect is paramount in com-prehending their unexpectedly low diffusivity observed in experiments. Finally, in conjunction with an object kinetics Monte Carlo method, we revisited the experimental determination of the divacancy binding energy in tungsten. We showed that the presence of C/N/O impurities may have conceivably impacted the experimentally ascertained divacancy binding energy. This work provides accurate data on evaluating vacancy-impurity interaction in tungsten, unveils the pivotal role played by C/N/O in affecting vacancy concentration and diva-cancy binding energy, and sheds new insights toward understanding the diffusion behavior of impurities in tungsten.