Liquid-liquid phase transition in Stillinger-Weber silicon

Abstract

It was recently demonstrated that the Stillinger-Weber silicon undergoes a liquid-liquid first-order phase transition deep into the supercooled region (Sastry and Angell, Nature Materials 2, 739 (2003)). Here we study the effects of perturbations on this phase transition. We show that the order of the liquid-liquid transition changes with negative pressure. We also find that the liquid-liquid transition disappears when the three-body term of the potential is strengthened by as little as 5 %. This implies that the details of the potential could affect strongly the nature and even the existence of the liquid-liquid phase.

13 pages

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• High-quality continuous random networks
• Physics of the liquid-liquid critical point
• Density functional theory in the canonical ensemble I General formalism
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• Liquid-liquid transition in supercooled silicon determined by first-principles simulation
• The Rise and Fall of Anomalies in Tetrahedral Liquids
• State-of-the-art models for the phase diagram of carbon and diamond nucleation
• Crucial role of fragmented and isolated defects in persistent relaxation of deeply supercooled water
• Nonmonotonic dependence of the absolute entropy on temperature in supercooled Stillinger-Weber silicon
• Unraveling liquid polymorphism in silicon driven out-of-equilibrium