Theoretical investigation on the point defect formation energies in beryllium and comparison with experiments

被引：11

作者：

Ferry, L. ^{[1
]}

Virot, F. ^{[1
]}

Barrachin, M. ^{[1
]}

Ferro, Y. ^{[2
]}

Pardanaud, C. ^{[2
]}

Matveev, D. ^{[3
]}

Wensing, M. ^{[3
]}

Dittmar, T. ^{[3
]}

Koppen, M. ^{[3
]}

Linsmeier, C. ^{[3
]}

机构：

[1] LETR, SAG, Inst Radioprotect & Surete Nucl PSN RES, F-13115 St Paul Les Durance, France

[2] Aix Marseille Univ, CNRS, PIIM UMR 7345, F-13397 Marseille, France

[3] Forschungszentrum Julich, Inst Energie & Klimaforsch Plasmaphys, D-52425 Julich, Germany

来源：

NUCLEAR MATERIALS AND ENERGY | 2017年 / 12卷

关键词：

HYDROGEN; SURFACE; BULK; DIFFUSION; RETENTION; VACANCIES; CO;

D O I：

10.1016/j.nme.2017.05.012

中图分类号：

TL [原子能技术]; O571 [原子核物理学];

学科分类号：

0827 ; 082701 ;

摘要：

Beryllium will be used as a plasma-facing material for ITER and will retain radioactive tritium fuel under normal operating conditions; this poses a safety issue. Vacancies play one the key roles in the trapping of tritium. This paper presents a first-principles investigation dedicated to point defect in hcp beryllium. After showing the bulk properties calculated herein agree well with experimental data, we calculated the formation energy of a single-vacancy and henceforth propose an estimate of 0.72 eV. This value is discussed with regard to previous theoretical and experimental studies. (C) 2017 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license.

引用

页码：453 / 457

页数：5

共 41 条

[1] Quantum Modeling of Hydrogen Retention in Beryllium Bulk and Vacancies [J].

Allouche, A. ;

Oberkofler, M. ;

Reinelt, M. ;

Linsmeier, Ch. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114 (08) :3588-3598

[2] Density functional study of hydrogen adsorption on beryllium (0001) [J].

Allouche, A. .

PHYSICAL REVIEW B, 2008, 78 (08)

[3]

AMONENKO VM, 1962, PHYS MET METALLOGR, V14, P47

[4]

[Anonymous], 1988, International series of monographs on physics

[5] Composition and hydrogen isotope retention analysis of co-deposited C/Be layers [J].

Baldwin, MJ ;

Schmid, K ;

Doerner, RP ;

Wiltner, A ;

Seraydarian, R ;

Linsmeier, C .

JOURNAL OF NUCLEAR MATERIALS, 2005, 337 (1-3) :590-594

[6] EFFECT OF SELF-DIFFUSION ON NMR LINEWIDTH IN BERYLLIUM [J].

CHABRE, Y ;

SEGRANSA.P .

SOLID STATE COMMUNICATIONS, 1973, 12 (09) :815-817

[7] NUCLEAR SPIN-LATTICE RELAXATION AND TRANSLATIONAL DIFFUSION IN BERYLLIUM [J].

CHABRE, Y .

JOURNAL OF PHYSICS F-METAL PHYSICS, 1974, 4 (04) :626-638

[8]

CHASE MW, 1985, J PHYS CHEM REF DATA, V14, P1

[9] Elastic constants of beryllium: a first-principles investigation [J].

Dal Corso, Andrea .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2016, 28 (07)

[10] LOW-TEMPERATURE NEUTRON RADIATION DAMAGE AND RECOVERY IN BERYLLIUM [J].

DELAPLACE, J ;

NICOUD, JC ;

SCHUMACHER, D ;

VOGL, G .

PHYSICA STATUS SOLIDI, 1968, 29 (02) :819-+

← 1 2 3 4 5 →