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Zr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、Zr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基大块非晶材料.
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.
出处
《沈阳师范大学学报(自然科学版)》
CAS
2008年第1期49-52,共4页
Journal of Shenyang Normal University:Natural Science Edition
基金
国家自然科学基金资助项目(50571071
50671069)
关键词
ZR基非晶合金
键级积分
费米能级
耐腐蚀性
Zr-based amorphous alloy
total bond order integral
Fermi level
corrosion resistance