Effect of impurity and alloying elements on Zr grain boundary strength from first-principles computations

被引：49

作者：

Christensen, M. ^{[2
]}

Angeliu, T. M. ^{[1
]}

Ballard, J. D. ^{[1
]}

Vollmer, J. ^{[1
]}

Najafabadi, R. ^{[1
]}

Wimmer, E. ^{[2
]}

机构：

[1] Knolls Atom Power Lab, Schenectady, NY 12301 USA

[2] Mat Design Inc, Angel Fire, NM 87710 USA

来源：

JOURNAL OF NUCLEAR MATERIALS | 2010年 / 404卷 / 02期

关键词：

STRESS-CORROSION CRACKING; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; BASIS-SET; ZIRCALOY-4; INTERFACE; FAILURE; METALS;

D O I：

10.1016/j.jnucmat.2010.07.012

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Effects of twenty impurity and alloy elements on the strength of a Zr(0 0 0 1)/Zr(0 0 0 1) Sigma(7) twist grain boundary were studied using a first-principles density functional approach. A ranking in the order of most weakening to most strengthening was: Cs, I, He, Te, Sb, Li, O, Sn, Cd, H, Si, C, N, B, U, Ni, Hf, Nb, Cr, and Fe. Segregation energies for these elements to the grain boundary and the Zr(0 0 0 1) surface were also calculated. Calculations showed that the weakening grain boundary elements He, I, and Cs have a strong driving force for segregation to the grain boundary from bulk Zr. Zircaloy cladding failures (pellet-clad interactions) in commercial fuel systems and separate effects test results provide context for these computational results. (C) 2010 Published by Elsevier B.V.

引用

页码：121 / 127

页数：7

共 29 条

[1]

Adamson R., 2006, Pellet-Cladding Interaction (PCI and PCMI). ZIRAT -11 Special Topic Report

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