含Be多元合金非晶形成能力的替代效应研究

Substituting effect of amorphous forming ability of multicomponent alloy with Be

利用晶胞平移和分子动力学模拟建立了Zr_(41)Ti_(13.8)Be_(22.5)Ni_(17.5)Cu_(5.2)晶态和非晶合金的原子结构模型,利用递归方法研究了Zr_(41)Ti_(13.8)Be_(22.5)Ni_(17.5)Cu_(5.2)晶态及非晶态合金中元素的替代效应。Be与B、Al、Si状态密度形状相似表明Be与B、Al、Si具有相似的性质,可以用Al、B、Si代替Be;非晶态相对于晶态的结构能差表明,用Al、B、Si代替Be后均使合金的非晶形成能力下降,只是Al、B下降的幅度较小;用Al、B替代Be,再用其它过渡金属替代Cu、Ni或Zr、Ti可使非晶形成能力达到含Be合金的水平。

Crystal and amorphous atom structure models of Zr41Ti13.8Be22.5 Ni17.5Cu5.2 alloy were set up by crystal cell translation and molecular dynamics simulation. The substitution effect of elements in Zr41Ti13.8Be22.5 Ni17.5Cu5.2 crystal and amorphous alloy was studied by recursion method. The similarity of the LDOS shape of Be to that of B, Al, Si indicates that Be has similar properties to Al, B and Si, so Be can be substituted by Al, B, Si. The structure energy difference between amorphous and crystal phase shows that amorphous forming ability goes down by substituting Be with Al, B and Si, and Si is the worst one. By replacing Be with Al and B, the amorphous forming ability of Zr-base alloy with free-Be can reach or surpass the alloy with Be by substituting Cu, Ni or Zr, Ti with other transition metals.