Structural Evolution in Molten Tin and Bismuth under Extreme Conditions
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摘要: 液体作为物质的基本形态之一，广泛存在于自然界以及诸多工程领域所涉及的宽广热力学状态区间，探索和认知特定热力学条件下液体的结构、性质及其演化规律，无论在物理、化学、地球及行星科学等前沿基础领域，还是在冶金化工、国防安全等工程领域，都具有极其重要的科学与应用价值。在高温高压等极端条件下，即使单组分液体也可能存在两种或两种以上的结构，它们之间的转变称为液-液转变。简要回顾了金属熔体锡和铋在结构方面取得的最新进展，并讨论了如何在物理上更加合理地理解单组分物质中两种或多种液体的存在，为深入理解液体性质及复杂相图提供参考。Abstract: Liquids are an intriguing state of condensed matter with a density close to that of the solid-state but with all atoms undergoing continuous diffusive motions, resulting in an absence of long-range structural order. Understanding the structural evolution of liquids under extreme conditions is important for fundamental physics, chemistry, materials and planetary science. Two or more liquid states may exist even for single-component substances, which is known as liquid polymorphism, and the transition between them is called liquid-liquid transition. In situ experiments and atomic simulations can provide crucial insight into the nature of liquid-liquid phase transitions, paving the way toward understanding the complex phase diagrams and melting behavior under high pressure. In this paper, we reviewed the research progress on the structure of metallic molten Sn and Bi, and discussed how to gain a more physically understanding of the existence of two or more liquids in a single-component substance but also provided information for in-depth understanding of liquid properties and complex phase diagrams.
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图 4 熔体Sn的折叠网络结构模型[29]：(a) 以六元环为主要特征的CRN结构，(b) 以四元环为主要特征的高温液体Sn的折叠网状结构
Figure 4. Folded-network structure model for molten Sn[29]: (a) a CRN structure featured by six-member ring; (b) the folded-network structure for high-temperature liquid Sn (The four-member rings are a noticeable structural feature of the folded network.)
图 5 液态Sn中的共价键逾渗（随着温度的升高，共价键数目增加）
Figure 5. Covalent-bond percolations in liquid Sn (Upon increasing temperature, the number of covalent bonds increases.)
图 7 熔体Bi的异常：(a) Bi熔体的电阻随温度的变化[55]；(b) Bi熔体在高温高压下的结构[57]（加热过程没有观测到明显的结构变化，但凝固后的结构与熔体结构有关，不同寻常的铁磁性源于液体结构的记忆效应）
Figure 7. Anomalies in liquid Bi: (a) electronic resistivity with temperature of liquid Bi[55], (b) g(r) of liquid Bi at various pressure and temperature conditions[57] (No apparent structural changes are observed during heating, but the solidified structure is related to the liquid one. Unusual ferromagnetism is ascribed to a structural memory effect in the molten state.)
图 8 Bi高压熔体的X射线吸收近边结构
Figure 8. Normalized X-ray absorption near edge structure of bismuth melts at high pressure
图 9 冲击压缩下熔体Sn[63]和Bi[64]的RDF（利用VISAR获得的密度反推得到的g(r)以虚线表示，常压下1100 K的g(r)数据[31]以点划线表示作为对比）
Figure 9. RDF of liquid-Sn[63] and Bi[64] under shock compression (The dotted profiles in (b) show the g(r) results obtained using sample densities determined using VISAR. The ambient pressure g(r)[31] at 1100 K is shown by dashed-dotted line in (b) for comparison.)
图 10 液体Sn[47, 63]和Bi[64-66]的结构随压力的演化：(a) q2/q1，(b) r2/r1，(c) 第一近邻配位数（Si[67-68]和Ge[67, 69]的数据也一并给出以做比较，虚线表示理想硬球模型，对应的q2/q1 = 1.86，r2/r1 = 1.91，第一近邻配位数为12），(d) 压力作用下结构的演化
Figure 10. Structural evolution of liquid Sn[47, 63] and Bi[64-66] under high pressure: (a) ratio of peak positions q2/q1 and (b) r2/r1, and (c) coordination number (CN) from high pressure liquid diffraction measurements of Si[67-68], Ge[67, 69], Sn, and Bi (The ideal values q2/q1=1.86, r2/r1=1.91 and CN=12 consistent with a simple hard-sphere liquid are indicated by the dotted lines.), (d) the configuration evolution under high pressure
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