Citation: WANG Hong-Ming, ZHENG Rui, LI Gui-Rong, LI Pei-Si. First-Principles Research on the Electronic and Magnetic properties of MgZn₂ Phase[J]. Chinese Journal of Inorganic Chemistry, ;2015, (11): 2143-2151. doi: 10.11862/CJIC.2015.290 shu

First-Principles Research on the Electronic and Magnetic properties of MgZn₂ Phase

1.
School of Material Science and Engineering, Jiangsu University, Zhenjiang, Jiangsu 212013, China

Corresponding author: LI Gui-Rong,
Received Date: 21 April 2015
Available Online: 10 September 2015
Fund Project: 国家自然科学基金(No.51371091,51174099)资助项目。 (No.51371091,51174099)

MgZn₂ phase is the main reinforcement in the high strength-toughness aluminum alloy, such as Al-Zn-Mg-Cu (7××× series). These alloys can be strengthened by solution and aging heat treatment. The precipitation sequence is recognized as: supersaturated solute→GP area→metastable η' phase→stable η(MgZn₂) phase. Therefore, it is important to know the quantum behavior and phase formation mechanism of MgZn₂. But till to now, the concerned research has been rarely reported. Besides, the magnetic property of MgZn₂ is also important when the aluminum alloy is processed in the presence of magnetic field. By using the first principles method, the electronic and magnetic properties of MgZn₂ were calculated and analyzd in detail. The computing results on the band structure and density of state demonstrates that Zn-Mg bond is generated through the interaction of two sp hybrid state, which are from Zn₄s-4p hybridized orbit and Mg₃s-3p hybridized orbit separately. Especially nearby the Fermi level an intense interaction takes place between the Zn₄p and Mg₃p orbits. The Mulliken population distribution computation illustrates that the overlapped population distribution of Zn₁-Mg or Zn₂-Mg almost equals to zero. Here, it is noted that the Zn₁ and Zn₂ just means the Zn atoms located individually at the edge and the interior of lattice. The calculation outcome of electron density shows that the electron density distribution of Mg-Zn has an obvious locality. Combining these results with the electronegativity difference of Mg and Zn, it is regarded that the Zn-Mg is polar covalent bond. The difference of Zn₁-Mg bond and Zn₂-Mg bond is that the contribution of Zn₂4s orbit to the bond formation is higher than that of Zn₁4s orbit in -10~-6 eV, the contribution of Zn₁4s orbit to the bond formation is higher than that of Zn₂4s orbit in 2~5 eV. The population distribution also demonstrates that the overlapped population of Zn₁-Zn₁ is -1.15, which proves that the electrons are in the antibonding orbit; nevertheless, the population distribution of Zn₂-Zn₂ is 1.08 and the corresponding electrons are in the bonding orbital. The population distribution and electron density calculating results reveal that the Mg-Mg bond is covalent bond while the Zn₁-Zn₂ bond is metallic bond. Furthermore, the studies on the integrated spin density of state demonstrate that the MgZn₂ phase shows paramagnetism, which stems mainly from the two unpaired electrons in the Zn₁-Mg bond, and the paramagnetism of MgZn₂ will make a magnetoplastic effect in Al-Zn-Mg-Cu (7××× series) high strength-toughness aluminum alloy in the presence of magnetic field.
- MgZn₂ phase;density functional theory;density of states;population analysis;magnetic property;magnetoplastic effect
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沈阳化工大学材料科学与工程学院沈阳 110142

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First-Principles Research on the Electronic and Magnetic properties of MgZn₂ Phase