采用基于密度泛函理论(DFT)的总体能量平面波超软赝势方法,结合广义梯度近似(GGA),对hcp结构的Ti及Ti-H体系超原胞进行第一性原理计算,获得该体系结构的晶格常数、总体能量、能带结构、态密度以及Mulliken布居数等参数.结果表明:Ti晶胞中引入H原子后,晶体杂质形成能降低,晶胞体积发生膨胀,且随氢含量增加,晶胞晶格畸变程度越大,体积增加越明显;从能带结构、电子态密度分布及布居电荷变化可知,加入H后晶胞中储存H的八面体原子间大部分Ti-Ti键增强,费米面向低能方向移动,合金活性得到改善,发生转移的电子主要以TiP轨道电子为主.
参考文献
| [1] | Shihd S;Robertson I M .[J].Acta Metallurgy,1988,36(01):111. |
| [2] | Briant C L;Wang Z F;Chollocoop N .[J].Corrosion Science,2002,44(08):1875. |
| [3] | 曹建玲,沈保罗,高升吉,蒋有荣,何晓.Ti-Al-Zr合金的氢致延迟断裂行为[J].中国有色金属学报,2002(z1):74-77. |
| [4] | Yoshimura H;Nakaigashi J .[J].International Journal of Hydrogen Energy,2002,27(7-8):769. |
| [5] | Y.Y. Zong;D.B. Shan;Y. Lue;B. Guo .Effect of 0.3 wt%H addition on the high temperature deformation behaviors of Ti-6Al-4V alloy[J].International journal of hydrogen energy,2007(16):3936-3940. |
| [6] | Chen YX;Wan XJ;Li F;Wang QJ;Liu YY .The behavior of hydrogen in high temperature titanium alloy Ti-60[J].Materials Science & Engineering, A. Structural Materials: Properties, Misrostructure and Processing,2007(1-2):156-159. |
| [7] | 侯红亮,李志强,王亚军,关桥.钛合金热氢处理技术及其应用前景[J].中国有色金属学报,2003(03):533-549. |
| [8] | Murzinova M A;Sslishchev G A;Afonichev D D .[J].International Journal of Hydrogen Energy,2002,27(7-8):775. |
| [9] | Ilyin A A;Skvortsova S V;Mamonov A M .[J].Metal Science and Heat Treatment,2002,44(5-6):185. |
| [10] | Senkov O N;Froes F H .[J].International Journal of Hydrogen Energy,1999,24(06):565. |
| [11] | Song Y.;Guo ZX.;Yang R. .Influence of interstitial elements on the bulk modulus and theoretical strength of alpha-titanium: a first-principles study[J].Philosophical Magazine.A.Physics of condensed matter, defects and mechanical properties,2002(7):1345-1359. |
| [12] | 韩秀丽,王清,孙东立,张红星.钛-氢体系晶体结构和能量的第一原理计算[J].中国有色金属学报,2008(03):523-528. |
| [13] | Segall MD.;Lindan PJD.;Probert MJ.;Pickard CJ.;Hasnip PJ.;Clark SJ. Payne MC. .First-principles simulation: ideas, illustrations and the CASTEP code[J].Journal of Physics. Condensed Matter,2002(11):2717-2744. |
| [14] | Dang HL;Wang CY;Yu T .Light impurity effects on the electronic structure in TiAl[J].Journal of Physics. Condensed Matter,2006(39):8803-8815. |
| [15] | Troiano Ar .[J].Transactions ASM,1960,52(01):54. |
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