Prediction of crystal structures on the basis of the interatomic forces

根据原子间力预测晶体结构

• 批准号: 63302020
• 负责人: MATSUI Yoshito
• 金额: $ 6.21万
• 依托单位: Okayama University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Co-operative Research (A)
• 财政年份: 1988
• 资助国家: 日本
• 起止时间: 1988 至 1989
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-63302020/
• 关键词: Mineral physics; Pair potential; Silica minerals; Structural phase transition; Computational physics; Computer experiment; Molecular dynamics calculation; Prediction of new structures; 分子動力学法; バンド理論

The aim of our project has been to construct and develop the "mineralogy of the coming century". We concentrated our effort on the silica minerals, and our results have been evaluated as of "remarkable ones" by scientific community and journalism abroad. Chief achievements are as following: 1. First-principle pair-potential for SiO_2 system was obtained (Tsuneyuki et al., 1988). Putting the potential parameters into a constant pressure-temperature molecular dynamics program developed by Dr. Nose, 1) pressure-induced amorphization in quartz and cristabaflite, 2) the low-high transition of quartz, and 3) viscosity decrease under pressures in silica melt could successfully reproduced and the mechanisms have been revealed in an atomistic scale (Tsuneyuki et al., 1989 and 1990). 2. A silica polymorph denser than stishovite (of the rutile structure) was shown to be stable at very high pressures by the local density funetional calculation using the full- potential linear augmented plane wave approximation (Park et al., 1988). 3. Several new structures of SiO_2, characterized by coexistence of Si atoms in four- and six-fold coordinations has been recognized (and crystallographically described) during the course of high-pressure loading computer experiment on quartz and cristobalite. This suggests the possibility that "novel" structured compounds may be obtained by thermodynamically non-equilibrated runs rather than usual, equilibrated runs(Tsuneyuki et al., 1990; Tsuchida and Yagi, 1989).Due to the limitation in time, development of quantum-mechanical molecular dynamics program (an extension of the methodology suggested by Carr and Parinello) has not been finished; this being the most urgent task which has to be postponed by the present project.

我们的目标是建设和发展“新世纪矿物学”。我们集中精力在硅质矿物上，我们的成果被国外科学界和新闻界评价为“显著成果”。主要成果如下：1.得到了SiO_2体系的第一原理对势（Tsuneyuki et al.，1988年）。将这些势参数放入Nose博士开发的恒压-温度分子动力学程序中，1）压力诱导的石英和方英石非晶化，2）石英的低-高转变，3）二氧化硅熔体在压力下的粘度降低可以成功再现，并在原子尺度上揭示了这些机制（Tsuneyuki等人，1989年和1990年）。2.通过使用全势线性增广平面波近似的局部密度泛函计算，显示出比硅镁石（金红石结构）更致密的二氧化硅多晶型物在非常高的压力下是稳定的（Park等人，1988年）。3.在石英和方石英的高压加载计算机实验过程中，发现了SiO_2的几种新结构，其特征是Si原子以四配位和六配位共存。这表明了“新的”结构化合物可以通过化学非平衡运行而不是通常的平衡运行来获得的可能性（Tsuneyuki等人，1990年; Tsuchida和Yagi，1989）。由于时间的限制，量子力学分子动力学程序（卡尔和Parinello建议的方法的扩展）的开发尚未完成;这是本项目不得不推迟的最紧迫的任务。

项目成果

Y.Tsuchida and T.Yagi: "A new post-stishovite high-pressure polymorph of silica" Nature. 340. 217-220 (1989)

Y.Tsuchida 和 T.Yagi：“一种新的后石英高压多晶型二氧化硅”《自然》。

S.Tsuneyuki,Y.Matsui,H.Aoki,and M.Tsukada: "New pressureーinduced structural transformations in silica obtained by computer simulation" Nature. 339. 209-211 (1989)

S. Tsuneyuki、Y. Matsui、H. Aoki 和 M. Tsukada：“通过计算机模拟获得的二氧化硅中新的压力诱导结构转变”《自然》339. 209-211 (1989)。

S. Tsuneyuki, Y. Matsui, H. Aoki, and M. Tsukada: "New pressure-induced structural transformations in silica obtained by computer simulation" Nature 339, 209-211 (1989).

S. Tsuneyuki、Y. Matsui、H. Aoki 和 M. Tsukada：“通过计算机模拟获得的二氧化硅中新的压力诱导结构转变”Nature 339, 209-211 (1989)。

K. T. Park, K. Terakura and Y. Matsui: "Theoretical evidence for a new ultra-high pressure phase of SiO_2" Nature 336, 670-672(1988).

K. T. Park、K. Terakura 和 Y. Matsui：“SiO_2 新超高压相的理论证据”，Nature 336, 670-672(1988)。