Al-Mg-Sc-Zr合金的原子成键和力学性能

运用固体经验电子理论(EET),对掺微量Sc和Zr的Al-Mg合金的价电子结构进行计算.结果表明:在合金熔体凝固过程中,Zr,Sc与Al原子存在强烈的相互作用,首先生成初生的Al3Sc和Al3(ZrxSc1-x)粒子作为合金的非均质晶核,起细化晶粒作用;在合金凝固的过程中,由Zr,Sc与基体Al原子的强烈相互作用,易形成Al-Zr,Al-Sc,Al-Zr-Sc偏聚区.在后续的均匀化热处理过程中,容易从这些偏聚区析出细小的与基体共格的次生Al3Sc和Al3(ZrxSc1-x)粒子.由于这些析出的细小粒子与基体共格,并存在强的Al-Zr,Al-Sc共价键,提升了合金整体的共价键强度,阻碍位错的运动,使合金的硬度和强度都得到提高,合金的热稳定性更好.

Abstract：

Valence electron structure of an Al-Mg alloy with minor Sc and Zr was calculated according to the "empirical electron theory (EET) in solid". The results showed that because of the strong interaction of Al atom with Zr and Sc atoms in melting during solidification, the Al3Sc and Al3 (Sc1-xZrx) particles which act as heterogeneous nuclear were firstly crystallized in the alloy to make its grains refiner. In the process of solidification, the Al-Zr, Al-Sc and Al-Zr-Sc segregation regions were formed in the solid solution matrix of the Al-Mg alloy owing to the strong interaction of Al atom with Zr and Sc atoms in bulk of alloy, so in the subsequent homogenization heat treatment, the finer dispersed Al3Zr, Al3 Sc and Al3 (Sc1-xZrx) second-particles coherent with the matrix were precipitated in the segregation region. These finer second-particles with the strong Al-Zr and Al-Sc covalent bonds can strengthen the covalent bonds in the matrix of the alloy, enhance the hardness and strength of the Al-Mg alloy, effectively hinder the interface of grains from migrating and restrain the grains from growing, consequently causing better thermal stability of the Al-Mg alloy.

Atomic Bonding and Mechanical Properties of an Al-Mg-Zr-Sc Alloy