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首页> 外文期刊>Journal of Nuclear Materials: Materials Aspects of Fission and Fusion >First principles study of helium cluster induced local strain effects near the oxygen-enriched nanoclusters in Fe-based alloys
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First principles study of helium cluster induced local strain effects near the oxygen-enriched nanoclusters in Fe-based alloys

机译：氦簇诱导氧基纳米燃烧剂局部应变效应的第一个原理研究Fe基合金中的氧纳米团簇

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First principles theory calculations have been conducted to investigate the helium cluster interaction with various oxygen-enriched local atomic structures in the iron matrix. The helium atom displays strong affinity to the oxygen:vacancy pair. The helium formation energy reduces with the tensile strain and increases with the compressive strain. The iron matrix is hardened under the compressive strain and softened under the tensile strain, regardless of the local atomic structures. Under zero strain condition, the iron matrix elasticity is not sensitive to the size of embedded helium cluster, due to the dual effects of the local strain field induced by the helium cluster. On one hand, the helium cluster induces softening effect due to the stretching of the local atomic structure. On the other hand, the helium cluster induces the hardening effect due to the compression of the surrounding iron matrix. (C) 2018 Elsevier B.V. All rights reserved.
机译：已经进行了第一原理理论计算以研究氦簇与铁基质中各种富氧局部原子结构的相互作用。 氦原子对氧气显示出强烈的亲和力：空位对。 氦形成能量用拉伸菌株减少并随压缩菌株增加。 在压缩菌株下硬化铁基质并在拉伸菌株下软化，无论局部原子结构如何。 在零应变条件下，由于氦簇诱导的局部应变场的双重影响，铁基质弹性对嵌入氦簇的尺寸不敏感。 一方面，由于局部原子结构的拉伸，氦簇引起了软化效果。 另一方面，氦簇由于周围铁基质的压缩而引起硬化效果。 （c）2018年elestvier b.v.保留所有权利。

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