Theoretical study on the structure and dynamics of liquids which show metal-nonmetal transitions

金属-非金属转变液体结构和动力学的理论研究

• 批准号: 15540372
• 负责人: HOSHINO Kozo
• 金额: $ 1.79万
• 依托单位: HIROSHIMA UNIVERSITY
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2003
• 资助国家: 日本
• 起止时间: 2003 至 2005
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-15540372/
• 关键词: liquid metal; metal-nonmetal transition; structure of liquids; molecular-dynamics simulation; dynamics; 構造; 分子動力学シミュレーション; 電子状態; 液体合金; 液体水銀; 超臨界流体

In this research project we have carried out simulation studies to clarify the microscopic mechanism of metal-nonmetal transitions in liquid metals by investigating the structural and dynamical properties of these liquids. We have studied and clarified the following problems :(1)The static structure of nonmetallic fluid mercury near the critical point is known to be well described by the effective Lennard-Jones-type pair potential. We have investigated the dynamic structure of fluid mercury near the critical point by the molecular-dynamics (MD) simulations using the effective pair potential and shown that the dynamical structure factor, the dispersion relation and the sound velocity are also well described in comparison with the recent inelastic x-ray scattering experiments.(2)It is known that there occurs a first-order liquid-liquid phase transition in liquid phosphorus at high temperatures and high pressures. We have studied the dynamical properties of such liquid phosphorus by ab initio MD simulations and found the vibration mode of P_4 molecules and the sound velocity, which are suggestive for future experiments.(3)We have investigated the pressure-induced changes in the structure and electronic states of liquid carbon, and clarified the microscopic mechanism of the pressure-induced structural change, in particular the origin of the maximum melting point.(4)We have investigated by ab initio MD simulations the structure and electronic states of liquid mixtures such as liquid In_2Te_3 and As_2S_3 to clarify the mechanism of semiconductor-metal transition.(5)We have studied the structural and electronic properties of group 14 liquid mixtures such as liquid Ge-Sn and Ge-Si alloys by ab initio MD simulations.

在这个研究项目中，我们进行了模拟研究，通过研究这些液体的结构和动力学特性来阐明液态金属中金属-非金属转变的微观机制。我们研究并阐明了以下问题：(1)已知非金属流体汞在临界点附近的静态结构可以用有效的Lennard-Jones型电对势来很好地描述。我们利用有效电对势进行分子动力学（MD）模拟，研究了临界点附近流体汞的动态结构，结果表明，与最近的非弹性X射线散射实验。(2)已知液态磷在高温高压下会发生一级液-液相变。我们通过从头算MD模拟研究了这种液态磷的动力学性质，发现了P_4分子的振动模式和声速，这对未来的实验具有指导意义。(3)我们研究了压力引起的结构和结构变化。液态碳的电子态，并阐明了压力引起的结构变化的微观机制，特别是最大熔点的起源。（4）我们通过从头MD模拟研究了液体混合物的结构和电子态，例如液体In_2Te_3和As_2S_3阐明了半导体-金属转变的机理。(5)通过从头算MD模拟研究了液态Ge-Sn和Ge-Si合金等第14族液体混合物的结构和电子性质。

项目成果

Structure of liquid Sn over a wide temperature range from neutron scattering experiments and first-principles molecular dynamics simulation : A comparison to liquid Pb

• DOI: 10.1103/physrevb.67.064201
• 发表时间: 2003-02
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: T. Itami;S. Munejiri;T. Masaki;H. Aoki;Y. Ishii;T. Kamiyama;Y. Senda;F. Shimojo;K. Hoshino-

Pressure-Induced Structural Change of Liquid Carbon Studied by Ab Inito Molecular-Dynamics Simulations

从头开始分子动力学模拟研究压力引起的液态碳结构变化

• 发表时间: 2005
• 期刊: Journal of the Physical Society of Japan 74(7)
• 作者: F.Shimojo;A.Harada;A.Harada;F.Shimojo;A.Harada;A.Harada;A.Harada;A.Harada
• 通讯作者: A.Harada

A.Harada: "Dynamic properties of disordered phases of carbon by an empirical potential : stringent test toward hybrid approach with the density-functional theory"Journal of the Physical Society of Japan. 72(4). 822-828 (2003)

A.Harada：“通过经验势研究碳无序相的动态特性：对密度泛函理论混合方法的严格测试”日本物理学会杂志。

Ab initio molecular-dynamics simulations of anomalous structural change in liquid tellurium under pressure

液态碲在压力下异常结构变化的从头算分子动力学模拟

• 发表时间: 2003
• 期刊: Journal of the Physical Society of Japan 72(11)
• 作者: F.Shimojo;A.Harada;A.Harada;F.Shimojo;A.Harada;A.Harada;A.Harada;A.Harada;A.Harada;A.Harada;R.Goto;F.Shimojo;R.Goto;A.Harada;A.Harada;R.Goto;F.Shimojo;R.Goto;A.Harada;R.Goto;F.Shimojo
• 通讯作者: F.Shimojo

Bonding Properties of Liquid tellurium under pressure : A Maximally Localized Wannier Function Approach with Ultrasoft Pseudopotentials

液态碲在压力下的键合特性：超软赝势的最大局域万尼尔函数方法

• 发表时间: 2003
• 期刊: Journal of the Physical Society of Japan 72
• 作者: F.Shimojo;A.Harada;A.Harada;F.Shimojo;A.Harada;A.Harada;A.Harada;A.Harada;A.Harada;A.Harada;R.Goto;F.Shimojo;R.Goto;A.Harada;A.Harada;R.Goto;F.Shimojo;R.Goto;A.Harada;R.Goto;F.Shimojo;F.Shimojo;K.Hoshino;T.Itami;A.Harada;R.Goto;F.Shimojo;F.Shimojo
• 通讯作者: F.Shimojo