|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Advanced High-Strength Steels
||New Insights into H Trapping and Diffusion in Steel Microstructures Obtained from Atomistic Simulations
||Matous Mrovec, Davide Di Stefano, Christian Elsässer, Roman Nazarov, Tilmann Hickel, Jörg Neugebauer
|On-Site Speaker (Planned)
A correct description of hydrogen diffusion and trapping is prerequisite for understanding the phenomenon of hydrogen embrittlement. Nevertheless, knowledge of microscopic diffusion and trapping processes in complex microstructures of modern materials, such as advanced high-strength steels, is still limited. We have recently explored the interaction of H with various microstructural features found in modern steels using accurate first-principles calculations based on density functional theory. The investigated cases include point defects, dislocations and grain boundaries as well as interfaces between the Fe matrix and various carbide precipitates. We computed both H diffusion barriers and segregation energies in the vicinity of these defects and examined structural, chemical and mechanical aspects of the H-defect interactions. This analysis enabled us to gain new insights into microscopic mechanisms of hydrogen diffusion and trapping that can be transferred to phenomenological models and theories as well as help to interpret experimental observations.
||Planned: Supplemental Proceedings volume