论文标题
三元Al-SM-X（x = ag，au，cu）金属玻璃中的微合理效应，从头算分子动力学研究
Microalloying effect in ternary Al-Sm-X (X=Ag, Au, Cu) metallic glasses studied by ab initio molecular dynamics
论文作者
论文摘要
使用AB Initio Molecular Dynamics（AIMD）模拟，已经研究了二十面体样的多面体分数（ICO样分数）作为预测大量三元金属玻璃，AL90SM8X2（X = al（x = al（binary），Cu，ag，au）的标准。我们发现，可以用足够精确的精度来确定类似ICO的部分，以探索与AIMD模拟的相关性。然后，我们证明了ICO样分数与临界冷却速率相关，这是广泛使用的玻璃形成能力的内在度量。这些结果表明，来自AIMD模拟的ICO样分数可能为搜索和筛选良好的玻璃板提供了有用的指南。
The icosahedral-like polyhedral fraction (ICO-like fraction) has been studied as a criterion for predicting the glass-forming ability of bulk ternary metallic glasses, Al90Sm8X2 (X = Al (binary), Cu, Ag, Au), using ab initio molecular dynamics (AIMD) simulations. We found that the ICO-like fraction can be determined with adequate precision to explore correlations with AIMD simulations. We then demonstrated that ICO-like fraction correlates with the critical cooling rate, which is a widely used intrinsic measure of glass forming ability. These results suggest that the ICO-like fraction from AIMD simulations may offer a useful guide for searching and screening for good glass formers.
