【摘要】 利用分子动力学方法模拟Cu基大块非晶合金,建立非晶中二十面体团簇模型,然后通过计算机编程构造出存在二十面体团簇的非晶模型.从模型中选1个二十面体团簇为研究对象,通过运用实空间连分数递归方法对Nb,Ta,V,Y,Sc等元素替代二十面体团簇中心Zr原子位置,计算取代不同元素与近邻Cu原子的键级积分和费米能级,讨论合金元素对Cu基大块非晶形成能力及耐腐蚀性的影响.更多还原

【Abstract】 This article set up amorphous in the icosahedron cluster model by using the molecular dynamics simulation of Cu-based bulk amorphous alloys,and construct the existence of icosahedral clusters of amorphous model by using computer programming.Taking an icosahedron clusters as research mode,using real-place recursive method on the Nb,Ta,V,Y,Sc and other elements of alternative icosahedron to replace Zr atomic clusters center location,calculating the total bond order integral(∑BOI) and Fermi level between the different elements and Cu neighbor atoms,we discuss the alloying elements on glass forming ability and corrosion resistance of bulk Cu-based amorphous alloys.更多还原