ABSTRACT

The comparative analysis of structure in ternary Al-Ge-Fe and Al-Ge-Ni melts has been performed in a wide concentration range using results of X-ray diffraction experiment and RMC simulations. The analysis of total S(Q) and partial S_Ge-Ge(Q) structure factors has shown that germanium atoms are present in two structural states: in the local environment of Fe(Ni) atoms and as part of clusters with structure of liquid germanium. Formation of these clusters is a result of displacement of Ge atoms outside the nearest environment of Fe(Ni) atoms due to competition effect between Al and Ge atoms. It has been established that ratio between partial nearest neighbour distances R₁(Al-Ni)<R₁(Al-Fe)<R₁(Ge-Ni)<R₁(Ge-Fe) is valid for all investigated melts due to the energy non-equivalence of the interatomic interactions. The influence of an intensity of interatomic interactions (energy factor) and implementation of dense non-crystalline packing (packing factor) on the SRO in the investigated ternary melts are discussed.

摘要

使用 X 射线衍射实验和 RMC 模拟的结果，在很宽的浓度范围内对三元 Al-Ge-Fe 和 Al-Ge-Ni 熔体的结构进行了比较分析。对总S(Q)和部分S _Ge-Ge (Q)结构因子的分析表明，锗原子以两种结构状态存在：在 Fe(Ni) 原子的局部环境中和作为具有液体结构的簇的一部分锗。这些簇的形成是由于 Al 和 Ge 原子之间的竞争效应，Ge 原子在最近的 Fe(Ni) 原子环境之外位移的结果。已确定部分最近邻距离之间的比率R ₁ (Al-Ni) < R ₁由于原子间相互作用的能量不等价，(Al-Fe) < R ₁ (Ge-Ni) < R ₁ (Ge-Fe)对所有研究的熔体都有效。讨论了原子间相互作用强度（能量因子）和致密非晶堆积（堆积因数）对所研究的三元熔体中 SRO 的影响。