基于第一性原理方法建立了α-钛和β-钛置氢后的晶体结构模型,优化了稳态结构.在此基础上,计算了α-钛和β-钛置氢后的体积、体积膨胀率、晶格常数与比值的变化情况.计算结果表明:置氢量对α-钛的晶轴夹角和体积膨胀影响显著,为氢化物的形成提供了必要的能量条件；置氢量低于0.2597％(质量分数)时,氢在β-钛中占据四面体间隙位,置氢量高于0.5181％时,占据八面体间隙位.
参考文献
| [1] | Murzinova M A;Salishchev G A;Afonichev D D .[J].International Journal of Hydrogen Energy,2002,27(7-8):775. |
| [2] | Yoshimura H;Kimura K;Hayashi M et al.[J].Mater Trans Japan Institute Metals,1994,35(04):266. |
| [3] | Kaibyshev O A .[J].Journal of Materials Processing Technology,2001,117(03):300. |
| [4] | Lin Y Y;Li M Q .[J].International Journal of Hydrogen Energy,2007,32(05):626. |
| [5] | Li M Q;Lin Y Y .[J].International Journal of Hydrogen Energy,2010,35(11):5703. |
| [6] | Liu A Y;Cohen M L .[J].Science,1989,245:841. |
| [7] | Niu C;LuYZ;Lieber C M .[J].Science,1993,261:334. |
| [8] | Medvedeva M I;Cornostyrev Y N;Novikov D L et al.[J].Acta Materialia,1998,46:3433. |
| [9] | Summers S D .[J].Journal of the Institute of Metals,1952,81:73. |
| [10] | 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. |
| [11] | Monkhorst H J;Pack J D .[J].Physical Review B,1976,13(12):5188. |
| [12] | Payne M C;Teter M P;Allan D C et al.[J].Reviews of Modern Physics,1992,64:1045. |
| [13] | Ceperley D M;Alder B J .[J].Physical Review Letters,1980,45(07):566. |
| [14] | Hammer B.;Norskov JK.;Hansen LB. .Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals[J].Physical Review.B.Condensed Matter,1999(11):7413-7421. |
| [15] | Pfrommer B G;Cote M;Louie S G et al.[J].Journal of Compounds andPhysics,1997,131(01):233. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%