Ab-initio analysis of aluminum ∑ = 5 grain boundaries — fundamental structures and effects of silicon impurity
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Cited by (24)
Elemental segregation inhibits hydrogen embrittlement in aluminium alloys
2023, Advanced Powder MaterialsCitation Excerpt :The aforementioned results are in line with the calculation results of this study (Fig. 2(j–l)). As presented in Table 1, the GB energy and FS energy of pure Al are 0.55 and 1.02 J/m2, respectively, which are similar to the corresponding theoretical values in reference [63–70]. In addition, the FS energy is equal to 0.5 times the GB energy.
Grain boundary properties of elemental metals
2020, Acta MaterialiaCitation Excerpt :Furthermore, the database can be readily updated to incorporate new lower energy GB configurations as they are reported. Fig. 5 shows the validation of our computed γGB with previous DFT calculations [40–42,62–97], atomistic calculations [98] using machine-learned spectral neighbor analysis potentials (SNAP) [99,100] and the embedded atom method (EAM) [35,38,39], and experimental data [15,25,26,61]. From Fig. 5(a) and Table S8, we may observe that the most frequently studied systems are Fe [40,41,62–66,80–83,90,101–105], Al [68–73], Cu [42,75–79,106–108], Mo [40,67,84–86,109], W [40,67,94–96,109,110] and Ni [42,66,80,87–89,91,92] due to their important applications in steel, automobile, and aerospace industries.
First-principles calculations of structure and electronic properties of aluminum doped by Ge, Sn and Pb
2018, Physica B: Condensed MatterCitation Excerpt :What's more, the calculations of helium doped Al indicated that helium will occupy the octahedral interstice in aluminum due to low impurity formation energy [22,23]. In addition, there were many investigations about impurity doped in grain boundary of aluminum [24–29]. Certainly, most works focused on aluminum alloys and its compounds.
First-principles study of the hydrogen absorption at Σ5 symmetrical tilt grain boundary in B2-TiFe alloy
2012, International Journal of Hydrogen EnergyCitation Excerpt :Chemisorbed hydrogen atoms on a metal or alloy surface can diffuse into bulk of material and can be trapped at GB. There are only several papers [5–17] and references therein, in which the electronic properties of materials with GB were studied using different theoretical approaches such as the full-potential linearized augmented plane-wave method (FLAPW), the full-potential linear muffin-tin orbital method (FLMTO), the pseudopotential method (PP), the embedded-atom method (EAM), etc. The studies, in which the influence of defects, impurity segregation or grain boundary vacancy formation on the mechanical properties was investigated by means of DFT methods, are still rare [5,8,15–17].
Finite-temperature first-principles calculations of Al 〈100〉 symmetric tilt grain-boundary energy
2021, Philosophical Magazine