添加Nb,Ta,V,Y,Sc对Cu基大块非晶形成能力及耐蚀性的影响

Effects of Adding Nb,Ta,V,Y,Sc Elements on the Glass Forming Ability and Corrosion Resistance of Bulk Cu-Based Amorphous Alloys

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.

This article set up amorphous in the icosahedron cluster modal by using the molecular dynamics simulation of Cubased bulk amorphous alloys, and construct the existence of icosahedral clusters of amorphous modal by using computer programming. Taking an icosahedron dusters 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 dements and Cu neighbor atoms, we discuss the alloying elements on glass forming ability and corrosion resistance of bulk Cu-based amorphous alloys.