|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||B-14: First-principles Study on Interface Segregation for MoSi2-Mo5Si3 Pseudobinary Alloys
||Koretaka Yuge, Toshihiro Yamazaki, Yuichiro Koizumi, Kyosuke Kishida, Haruyuki Inui
|On-Site Speaker (Planned)
MoSi2-Mo5Si3 pseudobinary alloys can form C11b/D8m labyrinth structure, considered as the promising candidate for ultra-high temperature structural material improving gas turbine engine performance in power generation systems. To modify mechanical properties through changing the interface morphology, we have proposed strategy to add two elements, one can well solute to parent phases, and another exhibit strong segregation to the interface, where the former can effectively modify lattice misfit, and the latter can lead to structural refinement. It therefore becomes essentially important to understand the interface segregation behavior with a variety of combination of additive elements, which has not been theoretically well addressed so far. In the present study, based on first-principles calculation, we focus on how the segregation energy of one element changes with the existence of the second additive element, and quantitatively estimate interface segregation profile at finite temperature with a combination of statistical thermodynamics approach using Monte Carlo simulation.
||Planned: Supplemental Proceedings volume