Atomic relaxation,stability and electronic properties of Mg2Sn(100)surfaces from ab-initio calculations

Mg2Sn(100)surfaces were investigated using ab-initio method based on density functional theory in order to explore the surface properties.It is found that both the eleven-layers for Mg-termination surfaces and the nine-layers for Sn-termination surfaces are all converged very well.The effects of relaxation mainly occurred within the three outermost atomic layers for both Mg and Sn terminations during the surface relaxation.Mg-termination surfaces are more stable than Sn-termination surfaces according to the analysis of surface energy.The density of states reveals the metallic property of both Mg-termination and Sn-termination surfaces.Covalent bonding exists in Mg2Sn(100)surfaces according to the analysis of partial density of states.

Thermal Stability of Nanocrystalline AZ31 Magnesium Alloy Fabricated by Surface Mechanical Attrition Treatment

A nanocrystalline layer （NL） was fabricated on the surface of AZ31 magnesium （Mg） alloy sheet by surface mechanical attrition treatment （SMAT）. The microstructure of the Mg alloy was characterized by optical microscopy, X-ray diffraction and microhardness test. The results showed that both the microstructure and microhardness of AZ31 Mg alloy sheet after SMAT revealed a gradient distribution along depth from surface to center. The thermal stability of the NL was investigated through characterizing the microstructure evolution during the post-isothermal annealing treatment within the temperature range from 150 to 250℃. The NL exhibits a certain degree of thermal stability below 150 ℃, while it disappears quickly when annealing at the temperature range of 200-250 ℃. The grain growth kinetics of the nanocrystalline of AZ31 Mg alloy induced by SMAT was investigated. The activation energy of nanocrystalline AZ31 Mg alloy was obtained with a value of 92.8 kJ/mol.

Effect of Surface Mechanical Attrition Treatment on Tribological Behavior of the AZ31 Alloy

By surface mechanical attrition treatment（SMAT）,a gradient nano structure（GNS） from the surface to center was generated in the AZ31 alloy sheet.The tribological behavior of AZ31 alloy with GNS was systematically investigated by using dry sliding tests,a 3D surface profile-meter and a scanning electron microscope equipped with an energy-dispersive spectrometer.The experimental results indicate that the Mg alloy with GNS exhibits better wear resistance comparing to the as-received sample,which is associated to the alteration of wear mechanism at different sliding speeds.The Mg alloy with GNS presents the wear mechanism of the abrasive wear at 0.05 m/s and the oxidative wear at 0.5 m/s,respectively.Moreover,the GNS can effectively promote the reaction between the oxygen and worn surface,which leads to a compact oxidation layer at 0.5 m/s.The effect of oxidation layer on the wear resistance of the Mg alloy was also discussed.

First-principles Calculations of Strengthening Compounds in Magnesium Alloy： A General Review

First-principles computation methods play an important role in developing and designing new magnesium alloys.In this article,we present an overview of the first-principles modeling techniques used in recent years to simulate ideal models of the structure of strengthening compounds in Mg alloys.For typical Mg compounds,structural stability,mechanical properties,electronic structure and thermodynamic properties have been discussed.Specifically,the elastic anisotropies of these compounds are examined,which is highly correlated with the possibility of inducing micro-cracks.Furthermore,some heterogeneous nucleation interfaces investigated by first-principles method are reviewed.Some of the theoretical results are compared with available experimental observations.We hope to illustrate that the first-principles computation can help to accelerate the design of new Mg-based materials and the development of materials genome initiative.Remaining problems and future directions in this research field are considered.

Microstructure Evolution and Mechanical Properties of a SMATed Mg Alloy under In Situ SEM Tensile Testing

Surface mechanical attrition treatment（SMAT） has been recently applied to bulk polycrystalline magnesium（Mg） alloys with gradient grain size distribution from the impact surface to inside matrix, hence effectively improving the alloys＇ mechanical performances. However, in-depth understanding of their mechanical property enhancement and grain size-dependent fracture mechanism remains unclear. Here,we demonstrated the use of in situ micro-tensile testing inside a high resolution scanning electron microscope（SEM） to characterize the microstructure evolution, in real time, of SMATed Mg alloy AZ31 samples with different grain sizes of ~10 μm（＇coarse-grain sample＇） and ~5 μm（＇fine-grain sample＇）, respectively, and compared the results with those of a raw Mg alloy AZ31. The quantitative tensile tests with in situ SEM imaging clearly showed that fracture of ‘fine-grain sample＇ was dominated by intergranular cracks,while both trans-granular and intergranular cracks led to the final failure of the ‘coarse-grain samples＇.It is expected that this in situ SEM characterization technique, coupled with quantitative tensile testing method, could be applicable for studying other grain-refined metals/alloys, allowing to optimize their mechanical performances by controlling the grain sizes and their gradient distribution.

Effects of Cooling Rate and Component on the Microstructure and Mechanical Properties of Mg–Zn–Y Alloys

The microstructure and mechanical properties of Mg–6Zn–1Y and Mg–6Zn–3Y（wt%） alloys under different cooling rates were investigated. The results show that the second dendrite arm spacing（SDAS） of Mg–6Zn–1Y and Mg–6Zn–3Y is reduced by 32 and 30% with increasing cooling rates（Rc） from 10.2 to 23 K/s, which can be predicted using a empirical model of SDAS=68 R 0：45：45cand SDAS=73 R 0c, respectively. The compressive strength of both alloys increases with increasing the cooling rate, which is attributed to the increase of volume fraction（Vf） of secondary phases under high cooling rate. The interaction of the cooling rate and component with SDAS has been theoretically analyzed using interdependence theory.

Deformation mechanism and dynamic precipitation in a Mg-7Al-2Sn alloy processed by surface mechanical attrition treatment

The effect of second phases on the deformation mechanism of as-cast, solution-treated and aged Mg-7Al-2Sn (AT72) alloys during surface mechanical attrition treatment (SMAT) was investigated. Twinning was suppressed in the alloys containing second phases, which can provide nonuniform microstructures and phase boundaries as dislocation sources. Dynamic precipitation in AT72 alloys was studied during SMAT deformation as well.Mg2Sn particles can dynamically precipitate on the surface of all AT72 alloys during SMAT process. The quantity of Mg2Sn particles in the as-cast alloy, which is determined by the initial quantity of second phases, is larger than that of T4 and T6 alloys after the SMAT process.