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Abstract: Ti–Fe alloys covering a broad range of Ti concentrations are studied using quantum-mechanical calculations. Employing density functional theory, we correctly reproduce selected key features of the experimental Fe–Ti phase diagram. Analyzing the electronic structure of the stable phases in detail provides an explanation for the thermodynamic stability in terms of the strong correlation between the composition and density of states at the Fermi energy (DOS(E F )). Based on this insight, we extend our study on both single-crystalline and polycrystalline elasticity of various Fe–Ti alloys by computing the compositional dependence of homogenized elastic constants. These quantities and their compositional dependence provide a direct explanation for the origin of the ductility and softness of the β-Ti(Fe) phase. Specifically, we find that this phase has an Fe concentration close to a threshold value connected with the onset of mechanical instability. By interlinking thermodynamic and mechanical stabilities we explain the softness and ductility of the β-Ti(Fe) in terms of a reduced mechanical stability that is connected with an increased DOS(E F ) in the β-Ti(Fe). [Copyright &y& Elsevier]

Abstract: The I1 intrinsic stacking fault energy (I1 SFE) serves as an alloy design parameter for ductilizing Mg alloys. In view of this effect we have conducted quantum–mechanical calculations for Mg15X solid-solution crystals (X=Dy, Er, Gd, Ho, Lu, Sc, Tb, Tm, Nd, Pr, Be, Ti, Zr, Zn, Tc, Re, Co, Ru, Os, Tl). We find that Y, Sc and all studied lanthanides reduce the I1 SFE and render hexagonal closed-packed (hcp) and double hcp phases thermodynamically, structurally and elastically similar. Synthesis, experimental testing and characterization of some of the predicted key alloys (Mg–3Ho, Mg–3Er, Mg–3Tb, Mg–3Dy) indeed confirm reduced I1 SFEs and significantly improved room-temperature ductility by up to 4–5 times relative to pure Mg, a finding that is attributed to the higher activity of non-basal dislocation slip. [Copyright &y& Elsevier]

Abstract: The underlying mechanisms that are responsible for the improved room-temperature ductility in Mg–Y alloys compared to pure Mg are investigated by transmission electron microscopy and density functional theory. Both methods show a significant decrease in the intrinsic stacking fault I1 energy (I1 SFE) with the addition of Y. The influence of the SFE on the relative activation of different competing deformation mechanisms (basal, prismatic, pyramidal slip) is discussed. From this analysis we suggest a key mechanism which explains the transition from primary basal slip in hexagonal close-packed Mg to basal plus pyramidal slip in solid solution Mg–Y alloys. This mechanism is characterized by enhanced nucleation of 〈c + a〉 dislocations where the intrinsic stacking fault I1 (ISF1) acts as heterogeneous source for 〈c + a〉 dislocations. Possible electronic and geometric reasons for the modification of the SFE by substitutional Y atoms are identified and discussed. [Copyright &y& Elsevier]