单轴应力场下钨中氦扩散行为的分子动力学模拟研究

张婧; 周良付; 陈双强; 何文豪; 苏雪; 杨冬燕; 李玉红

doi:10.11804/NuclPhysRev.36.02.261

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

单轴应力场下钨中氦扩散行为的分子动力学模拟研究

张婧, 周良付, 陈双强, 何文豪, 苏雪, 杨冬燕, 李玉红

文章导航 > 原子核物理评论 > 2019 > 36(2): 261-265

张婧, 周良付, 陈双强, 何文豪, 苏雪, 杨冬燕, 李玉红. 单轴应力场下钨中氦扩散行为的分子动力学模拟研究[J]. 原子核物理评论, 2019, 36(2): 261-265. doi: 10.11804/NuclPhysRev.36.02.261

引用本文:

ZHANG Jing, ZHOU Liangfu, CHEN Shuangqiang, HE Wenhao, SU Xue, YANG Dongyan, LI Yuhong. Study on Helium Diffusion in bcc Tungsten Under Uniaxial Stress Field by Molecular Dynamics Simulation[J]. Nuclear Physics Review, 2019, 36(2): 261-265. doi: 10.11804/NuclPhysRev.36.02.261

Citation:

ZHANG Jing, ZHOU Liangfu, CHEN Shuangqiang, HE Wenhao, SU Xue, YANG Dongyan, LI Yuhong. Study on Helium Diffusion in bcc Tungsten Under Uniaxial Stress Field by Molecular Dynamics Simulation[J]. Nuclear Physics Review, 2019, 36(2): 261-265. doi: 10.11804/NuclPhysRev.36.02.261

单轴应力场下钨中氦扩散行为的分子动力学模拟研究

doi: 10.11804/NuclPhysRev.36.02.261

1.
兰州大学核科学与技术学院, 兰州 730000;
2.
华北水利水电大学, 郑州 450045

基金项目: 国家自然科学基金项目（11775102，11475076）

详细信息

作者简介:
张婧(1993-),女,甘肃山丹人,硕士研究生,从事粒子物理及原子核物理研究;E-mail:zhangjing16@lzu.edu.cn

通讯作者: 李玉红,E-mail:liyuhong@lzu.edu.cn

中图分类号: TL341;O561

Study on Helium Diffusion in bcc Tungsten Under Uniaxial Stress Field by Molecular Dynamics Simulation

1.
School of nuclear science and technology, Lanzhou University, Lanzhou 730000, China;
2.
North China University of Water Resources and Electric Power, Zhengzhou 450045, China

Funds: National Natural Science Foundation of China (11775102, 11475076)

摘要: 本文采用分子动力学方法研究了沿<100>及<111>晶向的单轴应变对钨中单个氦原子扩散的影响。结果表明，应变会使得金属钨材料发生相变，且引起相变的临界应变随温度升高而减小。相变起始的应变在达到抗拉强度的应变附近。计算结果表明，拉应变使得单个氦原子在钨中的扩散系数发生骤降，在不同应变下扩散系数变化平缓。沿<100>晶向氦扩散系数随应变的增大而线性减小，而<111>晶向则出现了震荡变化趋势。研究结果表明，沿<100>晶向应变达到+0.15%时阿纽列斯方程不再适用，而沿<111>晶向应变大+5%阿纽列斯方程仍然适用；沿<111>晶向随应变增加氦扩散激活能减小，说明应变使得单个氦原子在钨中迁移性增强。
- 钨 /
- 氦扩散 /
- 分子动力学模拟
Abstract: The effect of uniaxial stress field along <100> and <111> crystal direction on the diffusion of a single helium atom in bcc tungsten was studied by molecular dynamics simulation. Our calculation shows that the stress strain caused the phase transition of tungsten metal and the initio phase transition strain decreases with the increase of temperature. The initial strain of phase transition is near the strain where stress reaches the maximum value. The diffusion coefficient of a single helium atom in tungsten metal decreases with the increase of strain. The helium diffusion coefficient decreases linearly along the <100> crystal direction, while the <111> crystal direction shows a fluctuating trend. Fitting the Arrhenius equation, the results show that when the crystal strain along <100> reaches +1.5% and the Arrhenius equation is no longer applicable; however, the Arrhenius equation still applies when the crystal strain along <111> increases by +5%. The helium diffusion activation energy along the crystal direction <111> was obtained, the results showed that the helium diffusion activation energy decreases with the increase of strain, indicating that the strain enhanceds the mobility of a single helium atom in tungsten.
- tungsten /
- helium diffusion /
- molecular dynamics simulation

[1]	DUFFY D. Phil Trans R Soc A, 2010, 368:3315.
[2]	PINTSUK G, KONINGS R J. Comprehensive Nuclear Materials, 2012,415:S2.
[3]	WEI Q, LI N, SUN K, et al. Scripta Materialia, 2010, 63:430.
[4]	HETHERLY J, MARTINEZ E, DI Z F, et al. Scripta Materialia, 2012, 66:17.
[5]	WANG J, GAO X, GAO N, et al. Journal of Nuclear Materials, 2015, 457:182.
[6]	DING M, DU J, WAN L, et al. Nano Lett, 2016, 16:4118.
[7]	PARISH C M, HIJAZI H, MEYER H M, et al. Acta Materialia, 2014, 62:173.
[8]	KAJITA S, YOSHIDA N, OHNO N, et al. New J Phys, 2015, 17:043038.
[9]	NOIRI Y, KAJITA S, OHNO N. Journal of Nuclear Materials, 2015, 463:285.
[10]	YANG Q, YOU Y, LIU L, et al. Sci Rep, 2015, 5:10959.
[11]	TAN X, LUO L, CHEN H, et al. Sci Rep, 2015, 5:12755.
[12]	ATWANI E, GONDERMAN S, SUSLOV S, et al. Fusion Engineering and Design, 2015, 93:9.
[13]	MIYAMOTO M, MIKAMI S, NAGASHIMA H, et al. Journal of Nuclear Materials, 2015, 463:333.
[14]	PEREZ D, VOGE T. Phys Rev B, 2014, 90:014102.
[15]	LI X, SHU X, TAO P. Journal of Nuclear Materials, 2014, 455:544.
[16]	LI X, LIU Y, YI Y. Journal of Nuclear Materials, 2014, 451:356.
[17]	WANG J, ZHANG Y, ZHOU H, et al. Journal of Nuclear Materials, 2015, 461:230.
[18]	HU L, KARL D, HAMMOND K, et al. Surface Science, 2014, 626:21.
[19]	KOBAYASHI R, HATTORI T, TADMURA T, et al. Journal of Nuclear Materials, 20115, 463:1071.
[20]	WANG J, NIU L, SHU X, et al. Nucl Fusion, 2015, 55:092003.
[21]	SANDOVAL L, PEREZ D, BLAS P, et al. Phys Rev Lett, 2015, 114:105502.
[22]	YANG L, DENG H, GAO F, et al. Nucl Instr and Meth B, 2013, 303:68.
[23]	YANG L, GAO F, KURTZ R, et al. Acta Materialia, 2015, 97:86.
[24]	GUAN W, FUKUDA M, NOGAMI S, et al. Plasma and Fusion Research, 2014, 9:1405143.
[25]	LIU Q, LI M, WANG S, et al. Annals of Nuclear Energy, 2015, 85:12.
[26]	PAK S, JHANG H, KEUN O, et al. Fusion Engineering and Design, 2013, 88:3224.
[27]	LEE Y, KU D. Fusion Engineering and Design, 2015, 98-99:1825.
[28]	ZHU C, SONG Y, PENG X, et al. Journal of Nuclear Materials, 2016, 469:120.
[29]	PAK S, CHEON M, SEON C, et al. Fusion Engineering and Design, 2017, 124:591.
[30]	WANG J, HOU Q, SUN T, et al. Journal of Applied Physics, 2007, 102:093510.
[31]	PLIMPTON S. J Comput Phys, 1995, 117:1.
[32]	ACKLAND G, THETFORD R. Philos Mag A, 1987, 56:15.
[33]	BECK D. Molecular Physics, 1968, 14:311.
[34]	JUSLIN N, WIRTH B. Journal of Nuclear Materials, 2013, 432:61.
[35]	LONG X, WANG D, SETYAWAN W, et al. Physica Status Solidi, 2017, 215(1):1700494.
[36]	TAN X, LUO L, CHEN H, et al. Scientific Reports, 2015, 5:12755.

点击查看大图

计量

文章访问数: 1178
HTML全文浏览量: 157
PDF下载量: 71
被引次数: 0

单轴应力场下钨中氦扩散行为的分子动力学模拟研究

doi: 10.11804/NuclPhysRev.36.02.261

1. 兰州大学核科学与技术学院, 兰州 730000;

2. 华北水利水电大学, 郑州 450045

基金项目: 国家自然科学基金项目（11775102，11475076）

作者简介:
张婧(1993-),女,甘肃山丹人,硕士研究生,从事粒子物理及原子核物理研究;E-mail:zhangjing16@lzu.edu.cn

通讯作者: 李玉红,E-mail:liyuhong@lzu.edu.cn

收稿日期: 2018-11-12
修回日期: 2019-02-12
刊出日期: 2019-06-20

中图分类号: TL341;O561

关键词:

钨 /

氦扩散 /

分子动力学模拟

摘要: 本文采用分子动力学方法研究了沿<100>及<111>晶向的单轴应变对钨中单个氦原子扩散的影响。结果表明，应变会使得金属钨材料发生相变，且引起相变的临界应变随温度升高而减小。相变起始的应变在达到抗拉强度的应变附近。计算结果表明，拉应变使得单个氦原子在钨中的扩散系数发生骤降，在不同应变下扩散系数变化平缓。沿<100>晶向氦扩散系数随应变的增大而线性减小，而<111>晶向则出现了震荡变化趋势。研究结果表明，沿<100>晶向应变达到+0.15%时阿纽列斯方程不再适用，而沿<111>晶向应变大+5%阿纽列斯方程仍然适用；沿<111>晶向随应变增加氦扩散激活能减小，说明应变使得单个氦原子在钨中迁移性增强。

English Abstract

Study on Helium Diffusion in bcc Tungsten Under Uniaxial Stress Field by Molecular Dynamics Simulation

1. School of nuclear science and technology, Lanzhou University, Lanzhou 730000, China;

2. North China University of Water Resources and Electric Power, Zhengzhou 450045, China

Funds: National Natural Science Foundation of China (11775102, 11475076)

Received Date: 2018-11-12
Rev Recd Date: 2019-02-12
Publish Date: 2019-06-20

Keywords:

Abstract: The effect of uniaxial stress field along <100> and <111> crystal direction on the diffusion of a single helium atom in bcc tungsten was studied by molecular dynamics simulation. Our calculation shows that the stress strain caused the phase transition of tungsten metal and the initio phase transition strain decreases with the increase of temperature. The initial strain of phase transition is near the strain where stress reaches the maximum value. The diffusion coefficient of a single helium atom in tungsten metal decreases with the increase of strain. The helium diffusion coefficient decreases linearly along the <100> crystal direction, while the <111> crystal direction shows a fluctuating trend. Fitting the Arrhenius equation, the results show that when the crystal strain along <100> reaches +1.5% and the Arrhenius equation is no longer applicable; however, the Arrhenius equation still applies when the crystal strain along <111> increases by +5%. The helium diffusion activation energy along the crystal direction <111> was obtained, the results showed that the helium diffusion activation energy decreases with the increase of strain, indicating that the strain enhanceds the mobility of a single helium atom in tungsten.

引用本文:

Citation:

ZHANG Jing, ZHOU Liangfu, CHEN Shuangqiang, HE Wenhao, SU Xue, YANG Dongyan, LI Yuhong. Study on Helium Diffusion in bcc Tungsten Under Uniaxial Stress Field by Molecular Dynamics Simulation[J]. Nuclear Physics Review, 2019, 36(2): 261-265. doi: 10.11804/NuclPhysRev.36.02.261