Mishin studying atomic transport in ultra-high temperature carbides
The principal goal of the proposed research is to create a novel methodology for computational prediction of diffusion coefficients in high-temperature carbides and to demonstrate the new methodology by computing the self-diffusion and inter-diffusion coefficients in TaxHf1-xC carbides as a function of temperature and chemical composition.
The proposed methodology will be general enough to be extendable to other UHTCs in the future.
Mishin will achieve this goal by using a hierarchical multi-scale integration of first-principles density-functional-theory (DFT) calculations, large-scale molecular dynamics (MD) and Monte Carlo (MC) simulations, and diffusion kinetics theory.
Regarding the importance of the project, Mishin said, "UHTCs are excellent candidate materials for thermal protection of hypersonic vehicles’ leading edges and nose caps at extremely high temperatures. This research will increase the Navy’s ability to design hypersonic materials for applications such as ballistic and cruise missiles, reentry vehicles, and hypersonic airplanes."
Mishin has initially received $155,879 from the Office of Naval Research for this project. Funding began in Aug. 2022 and will end in late July 2025.