Theoretical and Computer Simulation Studies on Freezing of Liquids and Surface Melting

液体冻结和表面熔化的理论和计算机模拟研究

• 批准号: 04640359
• 负责人: HASEGAWA Masayuki
• 金额: $ 0.96万
• 依托单位: Iwate University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for General Scientific Research (C)
• 财政年份: 1992
• 资助国家: 日本
• 起止时间: 1992 至 1994
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-04640359/
• 关键词: Solid-Liquid Transition; Freezing; Density Functional Theory; Surface Melting; Solid-Liquid Interface; Small Particle; Surface Excitation; Classical Plasma; 固体表面; 固相-液相転位; 非一様系; 液体表面; 固相・液相転移; 一成分古典プラズマ

The purpose of this research project is to establish theory of the solid-liquid phase transition and as the final goal to study phase transitions at surfaces and interfaces such as the surface melting from microscopic point of view. The solid-liquid transition is the most popular phase transition in daily life, but its studies have been far from microscopic one based on first principles. Recently, the density functional theory of freezing has been recognized as a powerful root to the study of the solid-liquid transition and several theories have been developed. These theories have proved successful for systems interacting through short-ranged potentials, but they fail to predict freezing of realistic systems (especially, Coulombic liquids) and this problem has been remained unsolved. The present study started with the analyzes of the reasons for these failures and, based on these analyzes, we formulated a new theory and successfully applied it to various systems such as the classical one-component plasma and the inverse-power systems. This theory is based on the idea of the thernodynamic perturbation approach and can be viewed as its generalizaiton to nonuniform liquids. We are now proceeding with the study to generalize the above theory such that it can be applicable to the liquid surfaces and solid-liquid interfaces.In parallel with the above studies, we performed a basic study on small particles to find how the electronic properties are influenced by the presence of surface and by the finiteness of system. It is our remaining project to combine these studies with the statistical-mechanical approach and to apply it to various phenomena at surfaces and interfaces.

本研究项目的目的是建立固液相变理论，最终目标是从微观角度研究表面和界面的相变，例如表面熔化。固液转变是日常生活中最常见的相变，但其研究远非基于第一原理的微观相变。最近，冻结的密度泛函理论已被认为是固液转变研究的有力基础，并且已经发展了几种理论。这些理论已被证明对于通过短程势相互作用的系统是成功的，但它们无法预测现实系统（特别是库仑液体）的冻结，并且这个问题仍未得到解决。本研究从分析这些故障的原因开始，基于这些分析，我们制定了一种新理论，并将其成功应用于各种系统，例如经典的单组分等离子体和逆功率系统。该理论基于热力学微扰方法的思想，可以被视为其对非均匀液体的推广。我们现在正在进行研究，以推广上述理论，使其适用于液体表面和固液界面。与上述研究并行，我们对小颗粒进行了基础研究，以了解电子特性如何变化。受表面的存在和系统的有限性的影响。我们剩下的项目是将这些研究与统计力学方法结合起来，并将其应用于表面和界面的各种现象。

项目成果

T.Inaoka: "Thickness Dependence of Electronic Structure of Small Spherical Metal Shells" J.Phys.Soc.Jpn.(to be published). (1995)

T.Inaoka：“小球形金属壳电子结构的厚度依赖性”J.Phys.Soc.Jpn.（待出版）。

T.Inaoka: "Characteristics of the Carrier Ground State of Small Semiconductor Particles" J.Phys. : Condens.Matter. 4-44. L601-L606 (1992)

T.Inaoka：“小半导体粒子的载流子基态特征”J.Phys。

M.Hasegawa: "Structure and thermodynamics of liquid surfaces" Proceeding of the Workshop on Materials Science and Development.

M.Hasekawa：“液体表面的结构和热力学”材料科学与发展研讨会论文集。

M.Hasegawa: "Freezing of Systems Interacting through Inverse-Power Potentials" Journal of the Physical Society of Japan. 63. 2215-2224 (1994)

M.Hasekawa：“通过逆幂势相互作用的系统的冻结”日本物理学会杂志。

M.Hasegawa: "Thermodynamic Perturbation Approach to the Density Functional Theory of Freezing : Application to the Classical One-Component Plasma (OCP)" submitted to J.Phys.Soc.Jpn.

M.Hasekawa：“冷冻密度泛函理论的热力学扰动方法：在经典单组分等离子体（OCP）中的应用”提交给 J.Phys.Soc.Jpn。