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.

在本研究项目中，我们通过研究液态金属的结构和动力学性质，进行了模拟研究，以阐明液态金属中金属-非金属转变的微观机制。我们研究并澄清了以下问题：(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型对势很好地描述。利用有效对势进行分子动力学模拟，研究了流体汞在临界点附近的动力学结构，结果表明，与最近的非弹性x射线散射实验相比，动力学结构因子、色散关系和声速也得到了很好的描述。(2)已知液态磷在高温高压下发生一阶液-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，为今后的实验提供了建议。(3)研究了液态碳的压力诱导结构和电子态的变化，明确了压力诱导结构变化的微观机理，特别是最大熔点的来源。(4)通过从头算MD模拟研究了液体混合物In_2Te_3和As_2S_3的结构和电子态，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14族液体混合物的结构和电子性能。

项目成果

A Desorption Mechanism of Hydrogen Atoms Adsorbed on A Graphite Layer: Ab Inito Molecular-Dynamics Simulations

吸附在石墨层上的氢原子的解吸机制：从头开始分子动力学模拟

• 发表时间: 2005
• 期刊: Journal of the Physical Society of Japan 74(8)
• 作者: F.Shimojo;A.Harada;A.Harada;F.Shimojo;A.Harada;A.Harada;A.Harada
• 通讯作者: A.Harada

Anomalous Cation-Cation Interactions in Molten CuI : ab initio Molecular-Dynamics Simulations

熔融 CuI 中的异常阳离子-阳离子相互作用：从头算分子动力学模拟

• 发表时间: 2004
• 期刊: Journal of the Physical Society of Japan 73(8)
• 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
• 通讯作者: F.Shimojo

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

通过中子散射实验和第一原理分子动力学模拟得出宽温度范围内液态锡的结构：与液态铅的比较

• 发表时间: 2003
• 期刊: Physical Review B 67
• 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
• 通讯作者: T.Itami

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

Pressure-Induced Structural Change of Liquid Carbon Studied by Av Initio Molecular-Dynamics Simulations

通过从头计算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 Physical Society of Japan 74(7)
• 作者: F.Shimojo;A.Harada;A.Harada
• 通讯作者: A.Harada