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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Computational Design and Simulation of Materials (CDSM 2018): Computational Design of Materials
Presentation Title Alloy Design Strategy to Accelerate Nitriding of Fe alloys : A Combined DFT and CALPHAD Study
Author(s) Hyuck Mo Lee, Ku Kang, Changsoo Lee
On-Site Speaker (Planned) Hyuck Mo Lee
Abstract Scope Ammonia nitriding was theoretically studied using DFT and CALPHAD approaches. First, we considered the ammonia decomposition and nitrogen diffusion mechanism on the clean and alloyed Fe (100) surface. Alloying elements considered in this study include transition metals as well as II through VI species in the periodic table. We performed the CI-NEB calculation to obtain the reaction barriers (Eb) of every step in diffusion and the micro-kinetic analysis to investigate the effect of alloying elements. CALPHAD approach was also used for thermodynamic study. As a result, optimum alloying elements will be suggested, which may accelerate nitriding of steel.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

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A Path Planning Algorithm for Functionally Graded Materials Design
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Application of Computational Thermodynamics in Yittria Stablized Zirconia System
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