Zr第二相粒子中的氢容纳：对Zr-2和Zr-4合金吸氢和吸氢的影响
Hydrogen accommodation in Zr second phase particles: Implications for H pick-up and hydriding of Zircaloy-2 and Zircaloy-4
摘要：
用从头算方法计算了常见合金化添加剂（M = Cr，Fe，Ni）形成的α，β-Zr和Zr.M金属间化合物中H原子在间隙位的能量。与Zr-2合金中发现的Zr 2（Ni，Fe）第二相粒子（SPP）相关的金属间化合物对H表现出有利的固溶行为。与Zr（Cr，Fe）2 SPP相关的金属间相主要存在于Zr-4合金中，不为间隙H提供有利的位置。有人建议，Zr（Cr，Fe）2颗粒可以作为桥梁迁移的H通过氧化物层，而Zr 2（Ni，Fe）型颗粒将捕获迁移的H，直到这些被溶解或完全氧化。
英文摘要：
Ab-initio computer simulations have been used to predict the energies associated with the accommodation of H atoms at interstitial sites in α, β-Zr and Zr.M intermetallics formed with common alloying additions (M = Cr, Fe, Ni). Intermetallics that relate to the Zr2(Ni,Fe) second phase particles (SPPs) found in Zircaloy-2 exhibit favourable solution enthalpies for H. The intermetallic phases that relate to the Zr(Cr,Fe)2 SPPs, found predominantly in Zircaloy-4, do not offer favourable sites for interstitial H. It is proposed that Zr(Cr,Fe)2 particles may act as bridges for the migration of H through the oxide layer, whilst the Zr2(Ni,Fe)-type particles will trap the migrating H until these are dissolved or fully oxidised.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
