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Ab initio study on plane defects in zirconium-hydrogen solid solution and zirconium hydride

ジルコニウム水素固溶体及びジルコニウム水素化物中面欠陥の第一原理計算

宇田川 豊; 山口 正剛; 阿部 弘亨*; 関村 直人*; 更田 豊志

Udagawa, Yutaka; Yamaguchi, Masatake; Abe, Hiroaki*; Sekimura, Naoto*; Fuketa, Toyoshi

In order to elucidate the origin of the hydrogen-induced embrittlement of zirconium alloys, we here evaluate the surface energy (SE) and unstable stacking energy (USE) of Zr-H systems by making ab initio calculations. For solid solutions we found decrease in SE and USE with increased H/Zr ratio. For the hydride, we found 25% smaller SE and 200 to 300% larger USE than pure zirconium. This indicates that zirconium hydride is extremely brittle, due to the synergistic effect of small SE relative to pure zirconium, indicating easy generation of fractures on the surface, and large relative USE, indicating difficulty in dislocation motion. Furthermore, Rice's parameter D of ductility/brittleness becomes 1.1-1.5 in hydride, indicating that brittle fracture occurs more readily than iridium. These results seem enough to attribute hydrogen embrittlement of zirconium alloys substantially to the fundamentally brittle nature of the hydride itself.

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パーセンタイル:4.36

分野:Materials Science, Multidisciplinary

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