Yan X Q, Lü Y J
School of Physics, Beijing Institute of Technology, Beijing 100081, People's Republic of China.
J Chem Phys. 2015 Oct 28;143(16):164503. doi: 10.1063/1.4934227.
Crystal growth of the glass-forming CuZr alloy is shown to be abnormally slow, which suggests a new method to identify the good glass-forming alloys. The crystal growth of elemental Cu, Pd and binary NiAl, CuZr alloys is systematically studied with the aid of molecular dynamics simulations. The temperature dependence of the growth velocity indicates the different growth mechanisms between the elemental and the alloy systems. The high-speed growth featuring the elemental metals is dominated by the non-activated collision between liquid-like atoms and interface, and the low-speed growth for NiAl and CuZr is determined by the diffusion across the interface. We find that, in contrast to Cu, Pd, and NiAl, a strong stress layering arisen from the density and the local order layering forms in front of the liquid-crystal interface of CuZr alloy, which causes a slow diffusion zone. The formation of the slow diffusion zone suppresses the interface moving, resulting in much small growth velocity of CuZr alloy. We provide a direct evidence of this explanation by applying the compressive stress normal to the interface. The compression is shown to boost the stress layering in CuZr significantly, correspondingly enhancing the slow diffusion zone, and eventually slowing down the crystal growth of CuZr alloy immediately. In contrast, the growth of Cu, Pd, and NiAl is increased by the compression because the low diffusion zones in them are never well developed.
研究表明,形成玻璃的CuZr合金的晶体生长异常缓慢,这为鉴定良好的玻璃形成合金提供了一种新方法。借助分子动力学模拟,系统地研究了元素Cu、Pd以及二元合金NiAl、CuZr的晶体生长。生长速度的温度依赖性表明了元素体系和合金体系之间不同的生长机制。以元素金属为特征的高速生长由类液体原子与界面之间的非活化碰撞主导,而NiAl和CuZr的低速生长则由界面扩散决定。我们发现,与Cu、Pd和NiAl不同,在CuZr合金的液晶界面之前,由于密度和局部有序分层会出现强烈的应力分层,这会导致一个缓慢扩散区。缓慢扩散区的形成抑制了界面移动,导致CuZr合金的生长速度非常小。通过施加垂直于界面的压缩应力,我们为这一解释提供了直接证据。结果表明,压缩显著增强了CuZr中的应力分层,相应地增强了缓慢扩散区,并最终立即减缓了CuZr合金的晶体生长。相比之下,Cu、Pd和NiAl的生长因压缩而加快,因为它们中的低扩散区从未充分发展。