作　　者： ; ; ;

机构地区： 大连理工大学材料科学与工程学院材料加工工程系

出　　处： 《金属学报》 2002年第12期1241-1245,共5页

摘　　要： 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.

关 键 词： 锆基非晶合金 短程有序 团簇模型 离散变分法 原子亲和力 铝

领　　域： [金属学及工艺] [一般工业技术] [金属学及工艺] [金属学及工艺] [一般工业技术] [金属学及工艺]