Segregation of Carbon in ?-Fe Symmetrical Tilt Grain Boundaries Studied by First-Principles Based Interatomic Potential
نویسندگان
چکیده
Carbon segregation is known to have an extreme influence on the cohesive energies and mechanical properties of grain boundaries (GBs) in steel. In this paper, stability a series ?-Fe?110? symmetrical tilt (STGBs) with C was systematically investigated based first-principles calculations. We used newly-developed Tersoff/ZBL potential Fe–C interaction constructed from forces disolution various defect complexes Fe calculated first-principles. This shows great effectiveness considering large complex systems STGB determining sites configurations. The stable location analyzed view point free volume formed by GB systems. found that compact GBs were less attractive than open ones. exhibited strong compared vacancies, therefore, higher solubility can be expected present simulation results are consistent experimental observations TEM APT method, qualitatively explains behaviour Fe.
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ژورنال
عنوان ژورنال: Materials transactions
سال: 2021
ISSN: ['1345-9678', '1347-5320']
DOI: https://doi.org/10.2320/matertrans.mt-m2021054