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4 papers
Temperature Dependence of Self-diffusion in Cr2O3 from First Principles
Bharat Medasani, Maria L. Sushko, Kevin M. Rosso +2
Understanding and predicting the dominant diffusion processes in Cr2O3 is essential to its optimization for anti-corrosion coatings, spintronics, and other applications. Despite si…
Modeling Selective Intergranular Oxidation of Binary Alloys
Zhijie Xu, Dongsheng Li, Daniel K. Schreiber +2
Intergranular attack of alloys under hydrothermal conditions is a complex problem that depends on metal and oxygen transport kinetics via solid-state and channel-like pathways to a…
A Generalized Mathematical Framework for Thermal Oxidation Kinetics
Zhijie Xu, Kevin M. Rosso, Stephen M. Bruemmer
We present a generalized mathematical model for thermal oxidation and the growth kinetics of oxide films. The model expands long-standing classical models by taking into account th…
A First Principles Investigation of Native Interstitial Diffusion in Cr2O3
Bharat Medasani, Maria L. Sushko, Kevin M. Rosso +2
First principles density functional theory (DFT) investigation of native interstitials and the associated self-diffusion mechanisms in α-Cr2O3 reveals that interstitials are more m…