Department of Numerical Analysis, Royal Institute of Technology, 100 44 Stockholm, Sweden.
J Chem Phys. 2010 Nov 7;133(17):174502. doi: 10.1063/1.3493456.
Under cooling, a liquid can undergo a transition to the glassy state either as a result of a continuous slowing down or by a first-order polyamorphous phase transition. The second scenario has so far always been observed in a metastable liquid domain below the melting point where crystalline nucleation interfered with the glass formation. We report the first observation of the liquid-glass transition by a first-order polyamorphous phase transition from the equilibrium stable liquid phase. The observation was made in a molecular dynamics simulation of a one-component system with a model metallic pair potential. In this way, the model, demonstrating the thermodynamic glass transition from a stable liquid phase, may be regarded as a candidate for a simple monatomic ideal glass former. This observation is of conceptual importance in the context of continuing attempts to resolve the long-standing Kauzmann paradox. The possibility of a thermodynamic glass transition from an equilibrium melt in a metallic system also indicates a new strategy for the development of bulk metallic glass-forming alloys.
在冷却过程中,液体可以通过连续减速或一级多晶相转变转变为玻璃态。到目前为止,在后一种情况下,在熔点以下的亚稳液相中总是观察到玻璃形成受到晶体成核干扰的情况。我们报告了通过一级多晶相转变从平衡稳定液相中观察到的第一个液体-玻璃转变。在具有模型金属对势的单组分系统的分子动力学模拟中观察到了这种转变。通过这种方式,该模型从稳定的液相展示出热力学玻璃转变,因此可以被视为简单的单原子理想玻璃形成体的候选物。在继续尝试解决长期存在的 Kauzmann 悖论的背景下,这一观察具有概念上的重要性。在金属系统中,从平衡熔体中发生热力学玻璃转变的可能性也为开发块状金属玻璃形成合金提供了新策略。