Y掺杂Ti膜的吸放氢行为
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李聪, 王猛, 屠汉俊, 施立群
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Behavior of Hydrogen Absorption and Desorption in Y-doped Ti Films
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LI Cong, WANG Meng, TU Hanjun, SHI Liqun
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表2 α-Ti和TiH2中氢结合能和扩散激活能计算结果
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Table 2 Calculation results of hydrogen binding energy and diffusion activation energy in α-Ti and TiH2
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| Structure | Binding energy / eV | | Diffusion activation energy / eV |
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| Undoped Y | Doped Y | | Undoped Y | Doped Y (near Y, far from Y) | α-Ti | - | - | | Path 1: 0.733 Path 2: 1.987 Path 3: 0.563 | Path 1: 1.605, 0.721 Path 2: 4.369, 1.906 Path 3: 1.215, 0.616 | | TiH2 | Site 1: 1.136 | Site 1: 1.167 | | Path 1: 1.101 | Path 1: 1.885, 1.070 | | Site 2: 1.136 | Site 2: 1.102 | Path 2: 0.965 | Path 2: 0.993, 0.961 | | Site 3: 1.348 | Site 3: 1.197 | | |
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