5 Werkstofftechnik
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- Al alloys (1)
- Atomistic simulations (1)
- CALPHAD (1)
- Density-based model (1)
- Densty-based Thermodynamics (1)
- Elastic energy (1)
- Glass forming (1)
- Grain Boundary Phase Diagram (1)
- Grain boundary phase diagram (1)
- Grain boundary thermodynamics (1)
- Interfacial free energy (1)
- Layering misalignment (1)
- Microstrucrue Design (1)
Organisationseinheit der BAM
From molecular dynamics simulations and the capillary fluctuation method, the solid-liquid interfacial free energy has been computed for the B2-liquid interface in the Cu-Zr system. Consistent with previous results for the FCC-liquid interface in Cu-Zr and Al-Sm but atypical of most alloys, was found to increase as the temperature is lowered. In addition, the temperature dependence was obtained for model Lennard-Jones B2-liquid alloys. In all cases the unusual temperature dependence of is correlated with an atomic structure of the interfacial region characterized by a misalignment of the number density peaks between solvents and solutes. In cases where the number density peaks are aligned, the typical temperature dependence is observed. The results are discussed in terms of the Gibbs theory of the thermodynamics of interfaces. It is proposed that the unique interfacial structure and the atypical temperature dependence of are hallmarks of an easy glass forming alloy.
The phase-like behavior of grain boundaries (GBs), recently evidenced in several materials, is opening up new possibilities in the design of alloy microstructures. In this context, GB phase diagrams are contributing to a predictive description of GB segregation and (interfacial) phase changes. The influence of chemo-mechanical solute-GB interactions on the GB phase diagram remains elusive so far. This is particularly important for multi-component alloys where the elastic interactions among solute atoms, of various sizes and bonding energies, can prevail, governing a complex co-segregation phenomenon. Recently, we developed a density-based model for GB thermodynamics that intrinsically accounts for GB elasticity in pure elements. In this work, we incorporate the homogeneous and heterogeneous elastic energies associated with the solutes into the density-based framework. We derive the multi-component homogeneous elastic energy by generalizing the continuum misfitting sphere model and extend it for GBs. The density-based free energy functional directly uses bulk CALPHAD thermodynamic data. The model is applied to binary and ternary Al alloys. We reveal that the elastic energy can profoundly affect the GB solubility and segregation behavior, leading to Cu segregation in otherwise Cu-depleted Al GBs. Consequently, GB segregation transition, i.e., a jump in the GB segregation as a function of alloy composition, is revealed in Al-Cu and Al-Cu-Mg alloy systems with implications for subsequent GB precipitation in these alloys. CALPHAD-informed elasticity-incorporated GB phase diagrams enable addressing a broader range of GB phenomena in engineering multi-component alloys.
Phase diagrams are the roadmaps for designing bulk phases. Similar to bulk, grain boundaries can possess various phases, but their phase diagrams remain largely unknown. Using a recently introduced density-based model, here we devise a strategy for computing multi-component grain boundary phase diagrams based on available bulk (CALPHAD) thermodynamic data. Fe-Mn-Cr, Fe-Mn-Ni, Fe-Mn-Co, Fe-Cr-Ni and Fe-Cr-Co alloy systems, as important ternary bases for several trending steels and high-entropy alloys, are studied. We found that despite its solute segregation enrichment, a grain boundary can have lower solubility limit than its corresponding bulk, promoting an interfacial chemical decomposition upon solute segregation. This is revealed here for the Fe-Mn-base alloy systems. The origins of this counter-intuitive feature are traced back to two effects, i.e., the magnetic ordering effect and the low cohesive energy of Mn solute element. Different aspects of interfacial phase stability and GB co-segregation in ternary alloys are investigated as well. We show that the concentration gradient energy contributions reduce segregation level but increase grain boundary solubility limit, stabilizing the GB against a chemical decomposition. Density-based grain boundary phase diagrams offer guidelines for systematic investigation of interfacial phase changes with applications to microstructure defects engineering.