| 氢在Nd晶体中行为的分子动力学模拟 |
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| 引用本文： | 杨仕清,张文旭,彭斌,蒋洪川,王豪才. 氢在Nd晶体中行为的分子动力学模拟[J]. 原子与分子物理学报, 2000, 17(2): 279-282 |
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| 作者姓名： | 杨仕清 张文旭 彭斌 蒋洪川 王豪才 |
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| 作者单位： | 电子科技大学信息材料工程学院,成都,610054 |
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| 基金项目： | 国防预研基金项目资助!(项目编号 :97J12 .1.7DZ0 2 5 0 ) |
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| 摘 要： | 由三维Mobius反演变换所得的金属Nd原子和H原子间的相互作用势和组合规则的方法得到的Nd H原子间的相互作用势 ,利用正则系统分子动力学算法研究了在一定加载应力强度因子K =0 .6MPam下 ,氢在Nd晶体中的行为。模拟结果表明 ,氢在Nd晶体裂尖富集成许多氢原子团或氢气团。这可用来部分地解释NdFeB稀土永磁体吸氢后的氢爆行为。
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| 关 键 词： | 分子动力学 对势 氢爆 |
| 收稿时间： | 1999-06-08 |
The simulation of the hydrogen motion in the Nd crystal by molecular dynamic |
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| YANG Shi-qing,ZHANG Wen-xu,PENG Bing,JIANG Hong-chuan,WANG Hao-cai. The simulation of the hydrogen motion in the Nd crystal by molecular dynamic[J]. Journal of Atomic and Molecular Physics, 2000, 17(2): 279-282 |
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| Authors: | YANG Shi-qing ZHANG Wen-xu PENG Bing JIANG Hong-chuan WANG Hao-cai |
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| Affiliation: | YANG Shi-qing, ZHANGWen-xu, PENG Bing, JIANG Hong-chuan, WANG Hao-cai(Institute of Information Materials and Engineering,Univ ersity of Electronic Science andTechnology of China) |
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| Abstract: | The 3 D Mobius inversion method is used to get the pair potentials of Nd atoms and H atoms, and combination rules are used to get the potential between Nd and H atoms. The motion of hydrogen in the Nd crystal with the structure of dhcp is studied by canonical ensemble molecular dynamics under certain stress with strength factor K =0.6 MPa m . The results show that the hydrogen atoms come together around the crack tip. Hydrogen atoms or hydrogen molecular clusters with different sizes are formed. Therefore the hydrogen embrittlement observed in the NdFeB permanent can be partly explained. |
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| Keywords: | molecular dynamic pair potential hydrogen embrittlement |
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