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

作　　者：魏圣泉[1] 郑玉斌[1] 王玉洁[1] 袁宝国[1] 

机构地区：[1]合肥工业大学材料科学与工程学院,合肥230009

出　　处：《精密成形工程》2015年第1期27-30,共4页Journal of Netshape Forming Engineering

基　　金：国家自然科学基金资助(51205102);中国博士后科学基金资助(2012M511401)

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。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 ex- pansion rate of α-Ti-H crystals increase with the addition of H atom ; The total energies and impurity formation energies de- crease 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.

关 键 词：密度泛函 第一原理 杂质形成能 置氢 

分 类 号：TG146.23[一般工业技术—材料科学与工程]