Heterogeneous nucleation mechanism of CaS and TiN on spinel combining DFT calculations and experiments
Source abstract
Abstract
The characteristics of composite inclusions between atomic interfaces has been investigated by combining high-angle annular dark field (HAADF) with first-principles computations. The characteristics of the composite inclusions reveal a core of Ca2Al2O5, with CaS and TiN adhering to its surface. According to mismatch degree theory and SEM characterization, the nucleation rate increases with a decreasing degree of mismatch. Notably, the adhesion work of the Ca2Al2O5/CaS interface is greater than that of the Ca2Al2O5/TiN interface, demonstrating the stronger bond strength of the Ca2Al2O5/CaS interface. The prediction of the lowest interfacial energy shows that a stable interface can form between Ca2Al2O5 and MX. Hence, Ca2Al2O5 can be effectively utilized as a nucleation side for CaS (TiN). The present work provides valuable theoretical and technical information for knowledge-based design and prediction of composite inclusion regulation for structural steels, especially for marine engineering steels.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Metal and Thin Film Mechanics · Metallurgical Processes and Thermodynamics · High-Temperature Coating Behaviors
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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