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.

本研究的目的是建立固-液相变理论，并最终从微观角度研究表面和界面的相变，如表面熔化。固-液相变是人们日常生活中最常见的相变，但其研究还远未达到基于第一性原理的微观相变。近年来，密度泛函理论的冻结已被认为是一个强大的根固-液相变的研究和几个理论已经发展。这些理论对于通过短程势相互作用的系统是成功的，但它们不能预测现实系统（特别是库仑液体）的冻结，这个问题一直没有解决。本研究从分析这些故障的原因开始，并在这些分析的基础上，我们制定了一个新的理论，并成功地将其应用到各种系统，如经典的单组分等离子体和逆功率系统。这个理论是基于热力学微扰方法的思想，可以看作是它对非均匀液体的推广。为了使上述理论能够适用于液体表面和固液界面，我们正在进行研究。与此同时，我们还对小粒子进行了基础研究，以了解表面的存在和系统的有限性对电子性质的影响。这是我们剩下的项目，联合收割机结合这些研究与弹性力学的方法，并将其应用到各种现象的表面和界面。

项目成果

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。

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）。

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。

T.Inaoka: "Thickness Dependence of Electronic Structure of Small Sphericall Metal Shells" Journal of the Physical Society of Japan. 64(発行予定). (1995)

T. Inaoka：“小球形金属壳电子结构的厚度依赖性”，日本物理学会杂志 64（待出版）。

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。