5 papers
Nitrogen-related short-range order in Fe-Ni-Cr austenitic stainless steels: first principles and cluster expansion study
Tianyu Su, Brian J. Blankenau, Namhoon Kim +2
Nitrogen (N) is a key alloying element that enhances the performance of Fe-Ni-Cr austenitic stainless steels, improving austenite stability, corrosion resistance, and yield strengt…
Diffusion of acceptor dopants in monoclinic -GaO
Channyung Lee, Michael A. Scarpulla, Elif Ertekin +1
-GaO is a leading ultra-wide band gap semiconductor, but its performance depends on precise control over dopant incorporation and stability. In this work, we use first-…
CLAMM: a spin CLuster expansion--Monte Carlo toolkit for Alloys and Magnetic Materials
Brian Blankenau, Tianyu Su, Namhoon Kim +1
Finite-temperature magnetism gives rise to many phenomena in alloy materials, such as magnetic phase transformations, short or medium range order in magnetic alloys, spin waves, cr…
Investigation of O interstitial diffusion in -GaO: direct approach via master diffusion equations
Grace McKnight, Channyung Lee, Elif Ertekin
Monoclinic -GaO, a promising wide band gap semiconducting material, exhibits complex, anisotropic diffusional characteristics and mass transport behavior as a results o…
Quantitative Modeling of Point Defects in -Ga2O3 Combining Hybrid Functional Energetics with Semiconductor and Processes Thermodynamics
Khandakar Aaditta Arnab, Megan Stephens, Isaac Maxfield +5
B-gallium oxide (B-Ga2O3) is of high interest for power electronics because of its unique combination of melt growth, epitaxial growth, n-type dopability, ultrawide bandgap, and hi…