Zhou Dianwu, Liu Jinshui, Yang Feng, et al. Refinement of the Grain Size and Electric Mechanism of Al-Mg Alloy[J]. Special Casting & Nonferrous Alloys, 2006,(2):115-118.
Zhou Dianwu, Liu Jinshui, Yang Feng, et al. Refinement of the Grain Size and Electric Mechanism of Al-Mg Alloy[J]. Special Casting & Nonferrous Alloys, 2006,(2):115-118.DOI：
Zr adding into Al alloy based on the first-principle pseudopotential plane-wave method were investigated.The results show that the cohesive energies and generation heating of Al-Sc
Al-Mg-Sc
Al
3
Sc
Al-Zr
Al-Mg-Zr
Al
3
Zr
Al-Sc-Zr
Al-Mg-Sc-Zr are higher than those of pure Al and Al-Mg alloy
exhibiting the easy generation and structure stability of these crystal cells in Al-Mg system alloy.Through further analyzing the densities of states （DOS）of the crystal cell
it is found that there are more amounts of bonding electron numbers near the Feimi level of the alloy system with mixed Sc and Zr addition than those of ones with Sc or Zr addition
respectively.The refinement effects of mixed Sc and Zr addition are superior to those of Sc or Zr addition
respectively
which is contributed to more grain as the heterogeneous nucleation sites with mixed Sc and Zr addition during solidification process.
关键词
赝势平面波法结合能形成热电子态密度（DOS）
Keywords
Pseudopotential Plane-wave MethodCohesive EnergyGeneration HeatingElectron Density
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