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Register a new userFirst principles analysis of precipitation in Mg-Zn alloys
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Precipitation in Mg-Zn alloys was analyzed by means of first principles calculations. Formation energies of symmetrically distinct hcp Mg1-xZnx (0 < x < 1) configurations were determined and potential candidates for Guinier-Preston zones coherent with the matrix were identified from the convex hull. The most likely structures were ranked depending on the interface energy along the basal plane. In addition, the formation energy and vibrational entropic contributions of several phases reported experimentally (Mg4Zn7, MgZn2 cubic, MgZn2 hexagonal, Mg21Zn25 and Mg2Zn11) were calculated. The formation energies of Mg4Zn7, MgZn2 cubic, and MgZn2 hexagonal Laves phases were very close because they were formed by different arrangements of rhombohedral and hexagonal lattice units. It was concluded that beta_1^ precipitates were formed by a mixture of all of them. Nevertheless, the differences in the geometrical arrangements led to variations in the entropic energy contributions which determined the high temperature stability. It was found that the MgZn2 hexagonal Laves phase is the most stable phase at high temperature and, thus, beta_1^ precipitates tend to transform into the beta_2^ (MgZn2 hexagonal) precipitates with higher aging temperature or longer aging times. Finally, the equilibrium beta phase (Mg21Zn25) was found to be a long-range order that precipitates the last one on account of the kinetic processes necessary to trigger the transformation from a short-range order phase beta_2^ to beta .
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The mechanical properties of Mg-4wt.% Zn alloy single crystals along the [0001] orientation were measured through micropillar compression at 23C and 100C. Basal slip was dominant in the solution treated alloy, while pyramidal slip occurred in the precipitation hardened alloy. Pyramidal dislocations pass the precipitates by forming Orowan loops, leading to homogeneous deformation and to a strong hardening. The predictions of the yield stress based on the Orowan model were in reasonable agreement with the experimental data. The presence of rod-shape precipitates perpendicular to the basal plane leads to a strong reduction in the plastic anisotropy of Mg.
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We report first principles LDA calculations of the electronic structure and thermoelectric properties of $beta $-Zn$_{4}$Sb$_{3}$. The material is found to be a low carrier density metal with a complex Fermi surface topology and non-trivial dependence of Hall concentration on band filling. The band structure is rather covalent, consistent with experimental observations of good carrier mobility. Calculations of the variation with band filling are used to extract the doping level (band filling) from the experimental Hall number. At this band filling, which actually corresponds to 0.1 electrons per 22 atom unit cell, the calculated thermopower and its temperature dependence are in good agreement with experiment. The high Seebeck coefficient in a metallic material is remarkable, and arises in part from the strong energy dependence of the Fermiology near the experimental band filling. Improved thermoelectric performance is predicted for lower doping levels which corresponds to higher Zn concentrations.
The effect of Ca and Zn in solid solution on the critical resolved shear stress (CRSS) of <a> basal slip, tensile twinning and <c+a> pyramidal slip in Mg alloys has been measured through compression tests on single crystal micropillars with different orientations. The solute atoms increased the CRSS for basal slip to ~ 13.5 MPa, while the CRSS for pyramidal slip was lower than 85 MPa, reducing significantly the plastic anisotropy in comparison with pure Mg. Moreover, the CRSSs for twin nucleation and growth were very similar (~ 37 MPa) and the large value of the CRSS for twin growth hindered the growth of twins during thermo-mechanical processing. Finally, evidence of <a> prismatic slip and cross-slip between basal and prismatic dislocations was found. It is concluded that the reduction of plastic anisotropy, the activation of different slip systems and cross-slip and the weak basal texture promoted by the large CRSS for twin growth are responsible for the improved ductility and formability of Mg-Ca-Zn alloys.
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