2019/03/20 by Thomas Schüler, Schuler, Thomas, F. Christien +5 · 1 citation
Earth and Planetary Sciences · Engineering · Materials Science · #Advanced Materials Characterization Techniques #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Microstructure and mechanical properties #nanoparticles nucleation surface interactions
paper · pdf · doi:10.48550/arxiv.1903.08406
openalex publication_date 2019/03/20 · openalex created_date 2024/04/11 · openalex updated_date 2026/07/28
We propose a new statistical physics model to study equilibrium solute segregation at grain boundaries and the resulting embrittlement effect. This low-temperature expansion model is general and efficient, and its parameters can be obtained from atomistic calculations. It is possible to take into account multiple species, multiple segregation sites with different segregation free energies, account for configurational entropy, grain radius and site competition between solutes. As an example, the model is then applied to the study of phosphorus and hydrogen co-segregation at Σ3 109.5°[011]\111\ twin boundaries in α-Fe, using energetic parameters from density-functional theory calculations. We show that P--H interactions may lead to increased P segregation at grain boundaries and cause additional embrittlement compared to the case where P and H are considered separately.