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Development of the simulation system for predicting structural and physical properties of minerals

开发预测矿物结构和物理性质的模拟系统

基本信息

批准号：
10554026
负责人：
MATSUI Masanori
金额：
$ 4.99万
依托单位：
Himeji Institute of Technology (2001)Kyushu University (1998-2000)
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (B)
财政年份：
1998
资助国家：
日本
起止时间：
1998 至 2001
项目状态：
已结题

项目摘要

Three simulation methods, energy minimization, lattice dynamics, and molecular dynamics techniques, are often used to calculate structural and physical properties of minerals over wide temperature and pressure ranges. In this project, we prepared for general mineralogists to easily use the computer programs for the three methods. We further developed accurate interatomic potentials for use in computer simulation of Earth materials containing Na, Mg, Al, Si, K, Ca, and O ions by both empirical and non-empirical techniques.In the empirical technique, the interionic potentials are taken to be the sum of pairwise additive Coulomb, van der Waals, and repulsive interactions, and many-body interactions in crystals. The breathing shell model is used to simulate the many-body forces, in which the repulsive radii of ions are allowed to deform isotropically under the effects of other ions in the crystal. Energy parameters were derived to accurately reproduce the observed structures, the measured thermal and elastic properties of rock-forming minerals including silicas, feldspars, pyroxenes and their polymorphs, olivines and their polymorphs, and some oxides.In the non-empirical method, ab initio Hartree-Foxk self-consistent-field calculations were applied to model clusters composed of Mg, Si, and O ions, and effective interatomic potentials were obtained from the calculated potential energy surfaces of the model clusters. The first-principles path-integral molecular dynamics method is also used to simulate thermal properties.

能量最小化、晶格动力学和分子动力学技术这三种模拟方法通常用于计算矿物在宽温度和压力范围内的结构和物理性质。在这个项目中，我们为一般矿物学家准备了轻松使用这三种方法的计算机程序。我们进一步开发了精确的原子间势，用于通过经验和非经验技术对含有Na、Mg、Al、Si、K、Ca和O离子的地球材料进行计算机模拟。在经验技术中，离子间势被视为成对加性库仑、范德华、排斥相互作用以及晶体中的多体相互作用的总和。呼吸壳模型用于模拟多体力，其中允许离子的排斥半径在晶体中其他离子的作用下各向同性变形。推导出能量参数，以准确再现观测到的结构、测量到的造岩矿物的热和弹性性质，包括二氧化硅、长石、辉石及其多晶型物、橄榄石及其多晶型物以及一些氧化物。在非经验方法中，从头开始 Hartree-Foxk 自洽场计算应用于由从模型簇的计算势能面获得了 Mg、Si 和 O 离子以及有效原子间势。第一性原理路径积分分子动力学方法也用于模拟热性能。