H in α-Zr and in zirconium hydrides: solubility, effect on dimensional changes, and the role of defects

被引：65

作者：

Christensen, M. ^{[1
]}

Wolf, W. ^{[1
]}

Freeman, C. ^{[1
]}

Wimmer, E. ^{[1
]}

Adamson, R. B. ^{[2
]}

Hallstadius, L. ^{[3
]}

Cantonwine, P. E. ^{[4
]}

Mader, E. V. ^{[5
]}

机构：

[1] Mat Design Inc, Angle Fire, NM 87710 USA

[2] Zircol Plus, Fremont, CA 94536 USA

[3] Westinghouse Elect Sweden AB, SE-72163 Vasteras, Sweden

[4] Global Nucl Fuel Amer, Wilmington, NC 28402 USA

[5] Elect Power Res Inst, Palo Alto, CA 94303 USA

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2015年 / 27卷 / 02期

关键词：

zirconium; hydrogen; vacancies; interstitials; hydrogen solubility; absorption isotherms; ab initio; TOTAL-ENERGY CALCULATIONS; SCALE AB-INITIO; PHASE-TRANSFORMATIONS; HYDROGEN; METALS; 1ST-PRINCIPLES; SYSTEM;

D O I：

10.1088/0953-8984/27/2/025402

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Structural, thermodynamic and elastic properties of the hydrogen-zirconium system including all major hydrides are studied from first principles. Interstitial hydrogen atoms occupy preferentially tetrahedral sites. The calculations show that a single vacancy in alpha-Zr can trap up to nine hydrogen atoms. Self-interstitial Zr atoms attract hydrogen to a lesser extent. Accumulation of hydrogen atoms near self-interstitials may become a nucleation site for hydrides. By including the temperature-dependent terms of the free energy based on ab initio calculations, hydrogen adsorption isotherms are computed and shown to be in good agreement with experimental data. The solubility of hydrogen decreases in Zr under compressive strain. The volume dependence on hydrogen concentration is similar for hydrogen in solution and in hydrides. The bulk modulus increases with hydrogen concentration from 96 to 132 GPa.

引用

页数：12

共 54 条

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