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Ti及氫化物幾何與電子結(jié)構(gòu)的密度泛函理論研究
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中國工程物理研究院核物理與化學(xué)研究所“創(chuàng)新基金”（2005CX003）資助


Density Functional Theory Study on Geometric and Electronic Structure of Ti and Its Hydride
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    摘要:

    采用基于密度泛函理論（DFT）的總體能量平面波超軟贗勢方法，結(jié)合廣義梯度近似（GGA），對hcp結(jié)構(gòu)的Ti及Ti-H體系超原胞進(jìn)行第一性原理計算，獲得該體系結(jié)構(gòu)的晶格常數(shù)、總體能量、能帶結(jié)構(gòu)、態(tài)密度以及Mulliken布居數(shù)等參數(shù)。結(jié)果表明：Ti晶胞中引入H原子后，晶體雜質(zhì)形成能降低，晶胞體積發(fā)生膨脹，且隨氫含量增加，晶胞晶格畸變程度越大，體積增加越明顯；從能帶結(jié)構(gòu)、電子態(tài)密度分布及布居電荷變化可知，加入H后晶胞中儲存H的八面體原子間大部分Ti-Ti鍵增強(qiáng)，費(fèi)米面向低能方向移動，合金活性得到改善，發(fā)生轉(zhuǎn)移的電子主要以TiP軌道電子為主。

    Abstract:

    First-principle calculation was carried out on the Ti of hcp structure and Ti-H system supercells by a total-energy plane-wave ultrasoft pseudopotential method based on density functional theory (DFT), which combined generalized gradient approximation(GGA). Lattice parameters, total energy, energy band structure, density of states (DOS) and Mulliken population of the system were obtained. The calculated results reveal that after H atom introduction into the crystal cell of Ti8, Ti16 and Ti32, the formation energy of crystal impurity was decreased and the volume of crystal cell was swollen; the distortion would become serious and the volume would be increased obviously along with increase of the hydrogen concentration in the crystal cell. The intensity of the great mass of Ti-Ti bonds were enhanced in the octahedron storing H atom of crystal cell. The Femi energy level moved to the direction of low energy of DOS. The activity of Ti alloys was improved, and the transferred electrons were mainly those on the P orbit of Ti.

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劉顯坤,劉 穎,鄭 州,代君龍. Ti及氫化物幾何與電子結(jié)構(gòu)的密度泛函理論研究[J].稀有金屬材料與工程,2010,39(5):832~837.[Liu Xiankun, Liu Ying, Zheng Zhou, Dai Junlong. Density Functional Theory Study on Geometric and Electronic Structure of Ti and Its Hydride[J]. Rare Metal Materials and Engineering,2010,39(5):832~837.]
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  • 收稿日期:2009-05-26
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