利用团簇+连接原子模型设计Ni-Nb基三元块体非晶成分.首先,解析出二元共晶点Ni59.5Nb40.5的团簇式[(Ni0.5Nb0.5)-Ni6Nb6]Ni3,其中,(Ni0.5Nb0.5)-Ni6Nb6为源自Ni6Nb7 (Fe7W6型)共晶相的以(Ni0.5Nb0.5)为心的二十面体团簇.相应的,具有最大非晶形成能力的Ni-Nb二元成分Ni62Nb38可描述成团簇式[Ni-Ni6Nb6] Ni3,此时,二十面体团簇的中心位置完全由Ni占据.以[Ni-Ni6Nb6]Ni3二元非晶团簇式为基础,通过引入第3组元Zr,Ta或Ag,设计出具有更高非晶形成能力的Ni-Nb-(Zr,Ta,Ag)三元合金,利用水冷铜模吸铸方法获得临界直径为3 mm的块体非晶.热分析和力学测试表明这些三元块体非晶具有较高的热稳定性,其中[Ni-Ni6Nb5Ta] Nia具有最高的玻璃转变温度Tg (935 K)和晶化温度Tx(952 K);这些三元块体非晶具有一定的塑性变形能力(延伸率约为0.3%),[Ni-Ni6Nb5Zr]Ni3和[Ni-Ni6Nb5Ta]Ni3块体非晶的压缩断裂强度分别达到3.2和3.4 GPa.
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