The one-electron theory of metals is applied to the calculation of stacking fault energies in face-centered cubic metals. The extreme difficulties in calculating fault energies of the order of 0.01 eV/(interface unit-cell area) are overcome by applying the Force theorem and using the layer–K...
Generalised stacking fault energy surfaces (螕-surfaces) are calculated for Co-Al-W-based and Ni-Al-based superalloys from first-principles calculations. A Special Quasi-random Structure is employed in the calculation of the ternary compound, Co3(Al,W). Phase field simulations are used to ...
1)stacking fault层错 1.Z-contrast imaging investigation of stacking faults in Cr_2Ta Laves phase;Cr_2Ta中层错的Z衬度像研究 2.Energy calculation of the antiphase boundary and stacking fault in intermetallic compound of Ni_3Al by MAEAM;金属间化合物Ni_3Al反相畴界能及层错能的改进分析型嵌入原...
1)stacking fault energy层错能 1.Thermodynamic calculation on the influence of W and Co on the stacking fault energy of Ni alloys;W、Co对Ni合金层错能影响的热力学计算 2.The influence of elements W and Co on the stacking fault energy of Ni-6Al alloys and the influences of the element Al ...
In Section 2, we describe the calculation model and the details of first-principles methods. In Section 3, the site occupancy behaviors of the ternary additives by calculating formation energy are investigated, and we compare our results with available theoretical and experimental results. All of ...
We revisit the meaning of stacking fault energy (SFE) and the assumptions of equilibrium dissociation of lattice dislocations in concentrated alloys. SFE is a unique value in pure metals. However, in alloys beyond the dilute limit, SFE has a distribution
Generalized-stacking-fault energy and twin-boundary energy of hexagonal close-packed Au: A first-principles calculation Although solid Au is usually most stable as a face-centered cubic (fcc) structure, pure hexagonal close-packed (hcp) Au has been successfully fabricated recently. However, the pha...
Calculation of the stacking fault energy The SFE (\(\varGamma\)) of the austenite matrix in our CCS was evaluated based on the well-established thermodynamic approach21,22: $$\varGamma =2\rho \triangle {G}^{\gamma \to \varepsilon }+2\sigma$$ ...
The generalized stacking fault energy is a key ingredient to mesoscale models of dislocations. Here we develop an approach to quantify the dependence of generalized stacking fault energies on the degree of chemical disorder in multicomponent alloys. We introduce the notion of a “configurationally-reso...
Microstructure and mechanical response of single-crystalline high-manganese austenitic steels under high-pressure torsion: The effect of stacking-fault energy Microstructure and mechanical response of single- crystalline high-manganese austenitic steels under high-pressure torsion: The effect of stacking-fault...