分子动力学模拟玻璃微球充气保气性能的机理

王铁山; 赵彦; 袁伟; 张冰焘; 律鹏; 彭海波; 陈亮

doi:10.11884/HPLPB201830.170368

分子动力学模拟玻璃微球充气保气性能的机理

doi: 10.11884/HPLPB201830.170368

兰州大学核科学与技术学院, 兰州 730000

基金项目:

国家重大专项 J-GFZX02040501.7

国家自然科学基金项目 11505085

详细信息

作者简介:
王铁山(1962-)，男，教授、博士生导师，主要从事射线与物质相互作用、低能核反应研究；tswang@lzu.edu.cn

通讯作者:
赵彦(1993-)，男，硕士，主要从事材料辐照效应研究；yzhao2016@lzu.edu.cn

中图分类号: TL632.1
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- 被引次数: 0
出版历程
- 收稿日期: 2017-09-11
- 修回日期: 2017-11-29
- 刊出日期: 2018-03-15

Molecular dynamics simulation of mechanism of gas filling and barrier properties of hollow glass microspheres

School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000, China

摘要

摘要: 为了探讨载能重粒子辐照改善惯性约束聚变中所用玻璃微球的充气性能，以及热弛豫过程中改善其保气性能的微观机制，利用分子动力学的方法对载能重粒子辐照前后的SiO₂玻璃在内部形成气体扩散微通道的机理进行了模拟研究。结果表明，重粒子辐照可以在SiO₂玻璃中形成明显的扩散通道，说明辐照后的玻璃更适合通入Ar等较大尺寸气体；在高温高压的条件下，形成的扩散通道有逐渐关闭的趋势，辐照产生的缺陷能够在一定程度上得到修复。因此，利用重粒子辐照的方法，可在玻璃体中产生充气的微通道，该通道在高温高压下可实现关闭，从而起到开关的作用。模拟结果可为实验上通过重粒子辐照提升微球玻璃充气保气性能的方法提供理论支持，说明该方法具有可行性。
- 分子动力学 /
- 重粒子辐照 /
- 玻璃微球 /
- 充气保气 /
- 扩散通道
Abstract: In order to investigate the irradiation effects of heavy particles on hollow glass microspheres (HGMs) used in inertial confinement fusion (ICF) and the mechanism during filling gas, the molecular dynamics method was used to simulate the formation of micro-channels before and after irradiation in silica glass. The simulation results show the irradiation of heavy particles have produced obvious channels in silica glasses, which will be better for filling argon gas; the particle channels produced by irradiation have gradually closed under high temperature and high pressure, and the irradiation defects have recovered in some degree. Therefore, the irradiation of heavy particles can produce micro-channels for filling gas, and they can be closed under high temperature and high pressure, which plays the role of a switch. The results provide theoretical support for the experiment of gas filling and barrier properties of microspheres, and also testify the feasibility of the method.
- molecular dynamics /
- irradiation of heavy particles /
- hollow glass microsphere /
- gas filling and barrier /
- particle channel

HTML全文

图 1 玻璃结构的切片示意

Figure 1. Slice of glass

下载: 全尺寸图片幻灯片

图 2 辐照后的玻璃体系原子分布

Figure 2. Atomic distribution in pristine and irradiated silica glasses

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图 3 辐照后的玻璃中空穴分布的变化

Figure 3. Variation of voids distribution

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图 4 辐照后体系原子的缺陷恢复

Figure 4. Recovery image of irradiated silica glass

下载: 全尺寸图片幻灯片

表 1 Kieu的势场参数

Table 1. Parameters of Kieu's potential

bond	A_ij/eV	ρ_ij/nm	C_ij/(eV·nm⁶)
Si-O	45 296.720 0	0.161 0	46.139 5
O-O	9 027.030 0	0.265 0	85.032 1
Si-Si	834.400 0	0.290 0	0.000 0

下载: 导出CSV

表 2 恢复过程中的处理流程

Table 2. Processes of recovery

	step	ensemble	time/ps
experimental-group	1: heat up	npt	4
	2: relaxation	npt	50
	3: relaxation	nvt	10
control-group	relaxation	nvt	64

下载: 导出CSV

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