Hydrogen and vacancy clustering in zirconium
Hydrogen and vacancy clustering in zirconium
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DOI：
10.1016/j.actamat.2015.09.019
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发表时间：
2015-04
期刊：
影响因子：
9.4
通讯作者：
C. Varvenne;Olivier Mackain;L. Proville;E. Clouet
中科院分区：
文献类型：
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作者：
C. Varvenne;Olivier Mackain;L. Proville;E. Clouet
用从头算方法研究了六方密排锆中溶质氢对空位团稳定性的影响，包括H振动的贡献。密度泛函理论中的原子模拟证明了H与小空位簇的强结合。氢对大空位环的影响通过其与堆垛层错的相互作用来模拟。的热力学模型的H偏析的各种故障，依赖onab initibinding能源，表明这些故障是丰富的H，导致堆垛层错能的减少。这与实验观察到的空位环对H的捕获是一致的。更强的捕获，从而更强的稳定，是获得的空位环躺在基面，即负责在高辐照剂量下观察到的脱离生长的环。
The effect of solute hydrogen on the stability of vacancy clusters in hexagonal closed packed zirconium is investigated with anab initioapproach, including contributions of H vibrations. Atomistic simulations within the density functional theory evidence a strong binding of H to small vacancy clusters. The hydrogen effect on large vacancy loops is modeled through its interaction with the stacking faults. A thermodynamic modeling of H segregation on the various faults, relying onab initiobinding energies, shows that these faults are enriched in H, leading to a decrease of the stacking fault energies. This is consistent with the trapping of H by vacancy loops observed experimentally. The stronger trapping, and thus the stronger stabilization, is obtained for vacancy loops lying in the basal planes,i.e.the loops responsible for the breakaway growth observed under high irradiation dose.