依据金属单原子理论确定了密排六方结构α-Sc和α-Y的电子结构分别为[Ar](3dc)1.3315(4sc)0.9050 (4sf)0.7635和[Kr](4dc)1.2930(5sc)0.9470(5sf)0.7600, 并计算了它们的势能曲线、晶格常数、结合能、弹性和热膨胀系数随温度的变化. 对其体心立方结构初态特征晶体和初态液体的电子结构进行了研究. 提供了不同晶体结构Sc和Y的结构参数和性能参数, 为金属Sc和Y及其相关材料的理论设计提供了完整的数据资料.
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