铝元素的添加对锆基合金非晶形成能力影响的电子结构模型

ELECTRONIC STRUCTURE MODELS FOR THE EFFECT OF Al ADDITION ON THE GLASS FORMING ABILITY OF Zr-BASE AMORPHOUS ALLOYS

通过构建非晶合金的团簇模型,利用离散变分法从电子层次研究了Al元素对Zr-Ni,Zr-Cu非晶合金中团簇稳定性的影响.结果表明,Al原子的引入提高了团簇中原子间的亲和力,并且随着Al原子数的增加,亲和力增大,导致新的团簇产生,从而破坏了非晶的团簇结构.Al含量对Zr-Al-Ni非晶合金的稳定性的影响可通过Fermi能级处的态密度大小来反映.

By using the discrete variational method and constructing cluster model, the effect of Al addition on the stability of clusters in Zr-Ni and Zr-Cu amorphous alloys was investigated. It is found that the affinity between atoms in the clusters is promoted by introducing the Al atom and the magnitude of atomic affinity is ascendant with increasing number of Al atom in the clusters, which induces to generation of new clusters and destruction of local amorphous structure. The stability of the Zr-Al-Ni amorphous alloys with varying Al concentrations can be reflected by the value of the density of states at the Fermi level.