First-principles molecular dynamics study of deuterium diffusion in liquid tin

被引：8

作者：

Liu, Xiaohui ^{[1
,2
]}

Zheng, Daye ^{[1
,2
]}

Ren, Xinguo ^{[1
,2
]}

He, Lixin ^{[1
,2
]}

Chen, Mohan ^{[3
]}

机构：

[1] Univ Sci & Technol China, CAS Key Lab Quantum Informat, Hefei 230026, Anhui, Peoples R China

[2] Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China

[3] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2017年 / 147卷 / 06期

基金：

美国国家科学基金会;

关键词：

SELF-DIFFUSION; ELECTRON-GAS; LITHIUM; TEMPERATURE; COMPRESSIBILITY; SIMULATIONS; DEPENDENCE; SCATTERING; PRESSURE; SURFACES;

D O I：

10.1063/1.4997635

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors. However, experimental diffusivity data of hydrogen isotopes in liquid metals are still limited or controversial. We employ first-principles molecular dynamics simulations to predict diffusion coefficients of deuterium in liquid tin at temperatures ranging from 573 to 1673 K. Our simulations indicate faster diffusion of deuterium in liquid tin than the self-diffusivity of tin. In addition, we find that the structural and dynamic properties of tin are insensitive to the inserted deuterium at temperatures and concentrations considered. We also observe that tin and deuterium do not form stable solid compounds. These predicted results from simulations enable us to have a better understanding of the retention of hydrogen isotopes in liquid tin. Published by AIP Publishing.

引用

页数：8

共 62 条

[31] MOLECULAR-DYNAMICS SIMULATION OF LIQUID METHANOL [J].

HAUGHNEY, M ;

FERRARIO, M ;

MCDONALD, IR .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (19) :4934-4940

[32] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[33] CANONICAL DYNAMICS - EQUILIBRIUM PHASE-SPACE DISTRIBUTIONS [J].

HOOVER, WG .

PHYSICAL REVIEW A, 1985, 31 (03) :1695-1697

[34] Structure of liquid Sn over a wide temperature range from neutron scattering experiments and first-principles molecular dynamics simulation: A comparison to liquid Pb [J].

Itami, T ;

Munejiri, S ;

Masaki, T ;

Aoki, H ;

Ishii, Y ;

Kamiyama, T ;

Senda, Y ;

Shimojo, F ;

Hoshino, K .

PHYSICAL REVIEW B, 2003, 67 (06)

[35] Low recycling and high power density handling physics in the Current Drive Experiment-Upgrade with lithium plasma-facing components [J].

Kaita, R. ;

Majeski, R. ;

Gray, T. ;

Kugel, H. ;

Mansfield, D. ;

Spaleta, J. ;

Timberlake, J. ;

Zakharov, L. ;

Doerner, R. ;

Lynch, T. ;

Maingi, R. ;

Soukhanovskii, V. .

PHYSICS OF PLASMAS, 2007, 14 (05)

[36] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[37] Large-scale ab initio simulations based on systematically improvable atomic basis [J].

Li, Pengfei ;

Liu, Xiaohui ;

Chen, Mohan ;

Lin, Peize ;

Ren, Xinguo ;

Lin, Lin ;

Yang, Chao ;

He, Lixin .

COMPUTATIONAL MATERIALS SCIENCE, 2016, 112 :503-517

[38] Divertor tungsten tile melting and its effect on core plasma performance [J].

Lipschultz, B. ;

Coenen, J. W. ;

Barnard, H. S. ;

Howard, N. T. ;

Reinke, M. L. ;

Whyte, D. G. ;

Wright, G. M. .

NUCLEAR FUSION, 2012, 52 (12)

[39]

Loureiro J.P.S., 2016, NUCL MAT ENERGY

[40] Particle control and plasma performance in the Lithium Tokamak eXperiment [J].

Majeski, R. ;

Abrams, T. ;

Boyle, D. ;

Granstedt, E. ;

Hare, J. ;

Jacobson, C. M. ;

Kaita, R. ;

Kozub, T. ;

LeBlanc, B. ;

Lundberg, D. P. ;

Lucia, M. ;

Merino, E. ;

Schmitt, J. ;

Stotler, D. ;

Biewer, T. M. ;

Canik, J. M. ;

Gray, T. K. ;

Maingi, R. ;

McLean, A. G. ;

Kubota, S. ;

Peebles, W. A. ;

Beiersdorfer, P. ;

Clementson, J. H. T. ;

Tritz, K. .

PHYSICS OF PLASMAS, 2013, 20 (05)

← 1 2 3 4 5 6 7 →