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Mg17 Al12、Al2Ca、Al2Nd、Al2Er金屬間化合物穩(wěn)定性與電子結(jié)構(gòu)的第一性原理研究
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內(nèi)蒙古工業(yè)大學(xué)材料學(xué)院 內(nèi)蒙古呼和浩特010051,內(nèi)蒙古工業(yè)大學(xué)材料學(xué)院 內(nèi)蒙古呼和浩特010051,內(nèi)蒙古工業(yè)大學(xué)材料學(xué)院 內(nèi)蒙古呼和浩特010051,內(nèi)蒙古工業(yè)大學(xué)材料學(xué)院 內(nèi)蒙古呼和浩特010051,內(nèi)蒙古工業(yè)大學(xué)材料學(xué)院 內(nèi)蒙古呼和浩特010051,內(nèi)蒙古工業(yè)大學(xué)材料學(xué)院 內(nèi)蒙古呼和浩特010051,內(nèi)蒙古工業(yè)大學(xué)材料學(xué)院 內(nèi)蒙古呼和浩特010051

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教育部春暉計(jì)劃項(xiàng)目(2011061)；內(nèi)蒙古自治區(qū)自然科學(xué)基金項(xiàng)目(2015MS0526)，(2013MS0801)


Study on Structural Stabilities and electronic structure of Mg17Al12、Al2Ca、Al2Nd、Al2Er intermetallic compounds by first principles
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Inner Mongolia University of Technology,Hohhot,010051,Inner Mongolia University of Technology,Hohhot,010051,Inner Mongolia University of Technology,Hohhot,010051,Inner Mongolia University of Technology,Hohhot,010051,Inner Mongolia University of Technology,Hohhot,010051,Inner Mongolia University of Technology,Hohhot,010051,Inner Mongolia University of Technology,Hohhot,010051

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    摘要:

    采用基于密度泛函理論的Castep程序軟件包，優(yōu)化了Mg17Al12、Al2Nd、Al2Er及Al2Ca相晶胞結(jié)構(gòu)，計(jì)算了化合物的形成熱、結(jié)合能和態(tài)密度等，分析了化合物結(jié)構(gòu)穩(wěn)定性與其電子結(jié)構(gòu)的內(nèi)在聯(lián)系。結(jié)果表明:四種化合物的形成熱和結(jié)合能均為負(fù)值，且化合物的合金化能力和結(jié)構(gòu)穩(wěn)定性強(qiáng)弱順序依次為Al2Er、Al2Nd、Al2Ca、Mg17Al12。態(tài)密度結(jié)果表明: Al2Er和Al2Nd具有較強(qiáng)結(jié)構(gòu)穩(wěn)定性的主要原因是（1）在費(fèi)米面低能級區(qū)Al(3p)軌道分別與Nd(4f)、(5d)和 Er(4f)、(5d)軌道價電子發(fā)生強(qiáng)烈雜化作用；（2）Al2Nd和Al2Er成鍵電子數(shù)較多；（3）這兩種化合物的電子參與成鍵能力較大。電荷密度結(jié)果表明：Mg17Al12、Al2Ca、Al2Nd、Al2Er中均存在金屬鍵、離子鍵、共價鍵，四種化合物中Al2Er、Al2Nd共價鍵較強(qiáng)，Al2Ca離子鍵最強(qiáng)，Mg17Al12中以較強(qiáng)的金屬鍵為主。

    Abstract:

    The structural stabilities and electronic structures of Mg17Al12, Al2Ca, Al2Nd and Al2Er intermetallic compounds have been investigated by Castep module based on the density functional theory. The heats of formation, cohesive energies and densities of states (DOS) of these compounds are calculated and the crystal structures are optimized. Results show that the heats of formation and cohesive energies are all negative. The Al2Er has the strongest alloying ability and structural stability, then Al2Nd, thirdly Al2Ca and finally Mg17Al12. The calculated DOS of all the compounds in this study shows that Al2Er and Al2Nd exhibit the stronger structural stabilities and the reason can be deduced as follows: (1) The valence electrons between Al (3p) and Er (4f), Al (3p) and Er (5d), Al (3p) and Nd (4f), Al (3p) and Nd (5d) orbits hybrid seriously in the lower energy region below Fermi level. (2) The bonding electron numbers of Al2Nd and Al2Er are more than Al2Ca and Mg17Al12. (3) The bonding abilities of Al2Nd and Al2Er are stronger. Moreover, the calculations of density of charge indicate that all of these compounds contain metallic, ionic and covalent bonds. In these compounds, Al2Er and Al2Nd have the stronger covalent bonds than Al2Ca and Mg17Al12, while the Al2Ca has the strongest ionic bonds and the Mg17Al12 is dominated by the metallic bond.

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崔曉明,白樸存,候小虎,劉飛,王欣心,趙玲玲,陳夢洋. Mg17 Al12、Al2Ca、Al2Nd、Al2Er金屬間化合物穩(wěn)定性與電子結(jié)構(gòu)的第一性原理研究[J].稀有金屬材料與工程,2016,45(4):1045~1050.[Cui Xiaoming, Bai Pucun, Hou Xiaohu, Liu Fei, Wang Xinxin, Zhao Lingling, Chen Mengyang. Study on Structural Stabilities and electronic structure of Mg17Al12、Al2Ca、Al2Nd、Al2Er intermetallic compounds by first principles[J]. Rare Metal Materials and Engineering,2016,45(4):1045~1050.]
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  • 收稿日期:2014-12-19
  • 最后修改日期:2015-07-13
  • 錄用日期:2015-09-07
  • 在線發(fā)布日期: 2016-06-02
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