文章基本信息

标题：Water-like anomalies as a function of tetrahedrality
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作者：John Russo ; Kenji Akahane ; Hajime Tanaka 等
期刊名称：Proceedings of the National Academy of Sciences
印刷版ISSN：0027-8424
电子版ISSN：1091-6490
出版年度：2018
卷号：115
期号：15
页码：E3333-E3341
DOI：10.1073/pnas.1722339115
语种：English
出版社：The National Academy of Sciences of the United States of America
摘要：Tetrahedral interactions describe the behavior of the most abundant and technologically important materials on Earth, such as water, silicon, carbon, germanium, and countless others. Despite their differences, these materials share unique common physical behaviors, such as liquid anomalies, open crystalline structures, and extremely poor glass-forming ability at ambient pressure. To reveal the physical origin of these anomalies and their link to the shape of the phase diagram, we systematically study the properties of the Stillinger–Weber potential as a function of the strength of the tetrahedral interaction λ . We uncover a unique transition to a reentrant spinodal line at low values of λ , accompanied with a change in the dynamical behavior, from non-Arrhenius to Arrhenius. We then show that a two-state model can provide a comprehensive understanding on how the thermodynamic and dynamic anomalies of this important class of materials depend on the strength of the tetrahedral interaction. Our work establishes a deep link between the shape of the phase diagram and the thermodynamic and dynamic properties through local structural ordering in liquids and hints at why water is so special among all substances.
关键词：tetrahedral liquids ; water’s anomalies ; water-like liquids ; two-state model ; modified Stillinger–Weber potential