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中文摘要：
通过计算机编程建立Zr2Cu晶体相中以Cu原子为中心的原子团簇模拟石基非晶中二十面体原子团簇模型，应用实空间的递推方法计算了Zr2Cu晶体相中的费米能级及团簇中Cu与近邻合金元素Y、La、劢的键级积分．结论分析表明：Y、La易于占据Zr-Cu晶体相中Zr原子，使非晶形成能力上升，同时可提高耐腐蚀性，因此，通过加入少量的Y、La元素可制备出具有较高耐腐蚀性能的Zr基大块非品材料。
英文摘要：
An atomic group of the Cu-centered icosahedral clusters in Zr2Cu crystalline phase was constructed by computer programming. By using real-place recursion method, Fermi level and total bond order integral between Cu and another neighbor elements Y, La and Zr on the crystalline phases were calculated. It is found that adding a small amount of Y or La substitutes for Zr element on Zr-Cu crystalline phases easily, enhancing glass-forming ability, improving corrosion resistance at the same time. In all, adding a small amount of Y or La element is helpful in fabricating with high corrosion resistance of Zr-based bulk amorphous alloys.
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