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Co摻雜鑭鎳合金及氫化物的第一性原理研究
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中物院核化所創(chuàng)新基金(2005CX003)


First-Principles Study of Co-Doped LaNi Alloy and Its Hydrid
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    采用基于密度泛函理論(Density functional theory’DFT)的總體能量和平面波贗勢方法，計(jì)算了LaNi5-xCox(x=0, 0.5)貯氫合金及其氫化物的晶體結(jié)構(gòu)、電子結(jié)構(gòu)和成鍵特性，獲得了其總體能量、能帶結(jié)構(gòu)、態(tài)密度以及Mulliken布居值；計(jì)算結(jié)果表明：在LaNi5合金中，Ni2c與La原子間的相互作用大于Ni3g與La原子間的相互作用，Ni2c－Ni2c和Ni3g－Ni3g原子間存在明顯的共價(jià)作用。合金中引入Co原子和H原子后，Ni2c－Ni2c和Ni3g－Ni3g相互作用明顯減弱。H與Ni3g之間共價(jià)作用明顯大于H與Ni2c間作用，即在四面體中引入H后，晶格膨脹導(dǎo)致Ni2c原子向外移動，使合金a軸膨脹大于c軸膨脹

    Abstract:

    Crystal structure, electronic structure and bonding characteristics of LaNi5-xCox(x=0, 0.5) and its hydride were investigated by the density functional theory based on general gradient approximation (GGA) and the ultra-soft plane-wave pseudopotential method. The total energy, energy band structure, density of states and Mulliken population were obtained. The results show that the interaction between Ni2c and La atoms is larger than that between Ni3g and La atoms in LaNi5 alloy. There is obvious covalent interaction between Ni2c―Ni2c and Ni3g―Ni3g. However, the covalent interaction is reduced after introduction of Co and H atoms. The interaction between H and Ni3g atoms is larger than that between H and Ni2c atoms. The expansion along a axis is larger than that along c axis because the lattice expansion results in outward moving of Ni2c atoms after hydrogen atom enters the tetrahedron

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劉顯坤,劉 穎,鄭 洲,代君龍. Co摻雜鑭鎳合金及氫化物的第一性原理研究[J].稀有金屬材料與工程,2010,39(8):1348~1358.[Liu Xiankun, Liu Ying, Zheng Zhou, Dai Junlong. First-Principles Study of Co-Doped LaNi Alloy and Its Hydrid[J]. Rare Metal Materials and Engineering,2010,39(8):1348~1358.]
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  • 收稿日期:2009-08-25
  • 最后修改日期:2010-05-10
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