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| 置氢α钛几何与能量的第一性原理研究 |
| First-principles Calculation of Geometry Structures and Energies of α-Ti-H System |
| Received:December 20, 2014 Revised:January 10, 2015 |
| DOI：10.3969/j.issn.1674-6457.2015.01.005 |
| 中文关键词: 密度泛函 第一原理 杂质形成能 置氢 |
| 英文关键词: density function theory the first-principles impurity formation energy Hydrogenation |
| 基金项目:国家自然科学基金资助(51205102);中国博士后科学基金资助(2012M511401) |
| Author Name | Affiliation | | WEI Sheng-quan | School of Materials Science and Engineering, Hefei University of Technology, Hefei 230009, China | | ZHENG Yu-bin | School of Materials Science and Engineering, Hefei University of Technology, Hefei 230009, China | | WANG Yu-jie | School of Materials Science and Engineering, Hefei University of Technology, Hefei 230009, China | | YUAN Bao-guo | School of Materials Science and Engineering, Hefei University of Technology, Hefei 230009, China |
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| 中文摘要: |
| 目的 研究不同浓度氢含量对α钛晶体结构与能量的影响。方法 采用基于密度泛函理论(DFT)的第一原理平面波超软赝势方法,得到了不同氢含量的Ti-H 晶体稳定几何结构。结果 置氢后α钛晶胞发生畸变,晶胞体积及体积膨胀率随着氢原子浓度的增加而增大;晶体的基态能量与杂质形成能随着氢含量的升高而降低。结论 晶格畸变为Ti-H 化合物的形成储存了能量;高浓度氢的α钛稳定性得到增强。 |
| 英文摘要: |
| In order to reveal the effects of different hydrogen contents on crystals and energy of α-Ti. The equilibrium structures of α-Ti-H crystals with different hydrogen contents were calculated using the first-principles method based on plane-wave pseudopotential and density function theory. Hydrogen causes the lattice distortion, the volume and volume expansion rate of α-Ti-H crystals increase with the addition of H atom; The total energies and impurity formation energies decrease with the increasing of H atom. Lattice distortion provides energy for the formation of Ti-H compounds; The stability of α-Ti crystals with high hydrogen contents is enhanced. |
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