氢在锆金属间化合物第二相颗粒中的溶解度
Hydrogen solubility in zirconium intermetallic second phase particles
摘要：
采用密度泛函理论模拟计算了H在Cu、Cr、Fe、Mo、Ni、Nb、Sn和V等Zr二元金属间化合物中的溶解度，并与H在α-Zr中的溶解度进行了比较。预测所有富Zr相（由Cu、Fe、Ni和Sn形成）以及由Nb和V形成的那些相为H提供比α-Zr更低的能量、更稳定的位置。相反，含Mo和Cr的相不提供H的优先固溶位点。在所有情况下，H最稳定的位点是那些提供最高Zr原子配位分数的位点。通常这些是四个Zr四面体，但不总是。本文还讨论了Zr（Cr，Fe）2，Zr 2（Fe，Ni）和Zr（Nb，Fe）2等常见三元相的氢捕获性能。
英文摘要：
The enthalpies of solution of H in Zr binary intermetallic compounds formed with Cu, Cr, Fe, Mo, Ni, Nb, Sn and V were calculated by means of density functional theory simulations and compared to that of H in α-Zr. It is predicted that all Zr-rich phases (formed with Cu, Fe, Ni and Sn), and those phases formed with Nb and V, offer lower energy, more stable sites for H than α-Zr. Conversely, Mo and Cr containing phases do not provide preferential solution sites for H. In all cases the most stable site for H are those that offer the highest coordination fraction of Zr atoms. Often these are four Zr tetrahedra but not always. Implications with respect to H-trapping properties of commonly observed ternary phases such as Zr(Cr,Fe)2, Zr2(Fe,Ni) and Zr(Nb,Fe)2 are also discussed.
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