物理气相沉积法制备的CuZrAl金属玻璃稳定性的提高
Increased stability of CuZrAl metallic glasses prepared by physical vapor deposition
摘要：
我们进行了分子动力学模拟（MD）使用现实的经验势的气相沉积（VD）的CuZrAl玻璃。VD玻璃具有更高的密度和更低的潜在的和固有的结构能量比熔融淬火玻璃相同的合金。沉积工艺的最佳衬底温度为0.625 $\times T_\mathrm{g}$。在VD金属玻璃中，类二十面体团簇的总数比熔体淬火的多。令人惊讶的是，VD玻璃具有比熔融淬火玻璃更低的化学混合程度。其原因是，熔融淬火的MG可以被视为冷冻液体，这意味着它们的化学顺序与液态相同。相比之下，在VD MG的形成过程中，与熔融淬火MG相比，不存在液态导致产生具有更多Zr-Zr均配键的不同化学顺序。为了从熔体淬火技术中获得具有与VD工艺中类似的低能量的MG，淬火期间的冷却速率必须比目前MD模拟可获得的低许多个数量级。本文提出的方法是一种更有效的方法来创建MG使用MD模拟。
英文摘要：
We carried out molecular dynamics simulations (MD) using realistic empirical potentials for the vapor deposition (VD) of CuZrAl glasses. VD glasses have higher densities and lower potential and inherent structure energies than the melt-quenched glasses for the same alloys. The optimal substrate temperature for the deposition process is 0.625$\times T_\mathrm{g}$. In VD metallic glasses (MGs), the total number of icosahedral like clusters is higher than in the melt-quenched MGs. Surprisingly, the VD glasses have a lower degree of chemical mixing than the melt-quenched glasses. The reason for it is that the melt-quenched MGs can be viewed as frozen liquids, which means that their chemical order is the same as in the liquid state. In contrast, during the formation of the VD MGs, the absence of the liquid state results in the creation of a different chemical order with more Zr-Zr homonuclear bonds compared with the melt-quenched MGs. In order to obtain MGs from melt-quench technique with similarly low energies as in the VD process, the cooling rate during quenching would have to be many orders of magnitude lower than currently accessible to MD simulations. The method proposed in this manuscript is a more efficient way to create MGs by using MD simulations.
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