To elucidate the effect of alloying elements for enhanced nitriding of aluminum: A multiscale computational study

The limitations of aluminum (Al) are discussed in certain industrial applications, owing to its low hardness and wear resistance. To overcome these limitations, surface modification techniques, such as the formation of aluminum nitride (AlN) layers on the Al surface, have been explored. However, conventional surface-nitriding processes have low productivity, and it is essential to develop a cost-effective method to ensure higher nitriding rates. This paper presents the results of a multiscale computational study on the atomic-scale mechanisms involved in gas nitriding processes and the effects of alloying elements on reaction kinetics using density functional theory calculations. This study also provides insights into the thermodynamic stability and kinetics of the process, contributing to the design and optimization of the nitriding process for the formation of AlN on Al surfaces using Thermo-Calc. and microkinetic analyses. This study demonstrates the potential of multiscale computational methods for advancing the understanding of surface modification techniques and their applications for nitriding on the surface of Al and suggests the best alloying element to enhance the nitriding rate.