第三组元Cr对Fe/Al_2O_3界面影响的第一性原理研究
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摘要
采用第一性原理方法,研究了第三组元Cr对Fe/Al_2O_3界面的影响;同时对态密度进行了分析。结果表明:当Cr原子掺杂界面上Fe1原子时界面偏析能最小,即Cr原子向界面Fe1原子处偏析的趋势最大。采用Fe(111)面与氧终端的Al_2O_3(0001)面构成Fe/Al_2O_3界面,其结合主要受到界面两侧铁原子和氧原子的作用。铬原子掺杂铁原子时在界面处偏析减弱了铁原子与氧原子的相互作用,从而减弱了界面的结合力。
The effects of third component Cr on the interface of Fe/Al_2O_3was studied by the first principle method.The density of states was analyzed.The results show that the interface segregation energy is smallest when Cr atom is doped with Fe1 atom at the interface.That is,the segregation tendency of the Cr atom to the Fe1 atom at the interface is maximum.When Fe/Al_2O_3interface is formed by Fe(111)plane and Al_2O_3(0001)plane of the O-terminated,the bonding is mainly affected by the interaction between iron atoms and oxygen atoms at both sides of the interface,and when the iron atoms are doped by chromium atoms and the Cr segregation at the interface weakens the interaction between iron atoms and oxygen atoms,thus weakening the bonding strength of the interface.
The effects of third component Cr on the interface of Fe/Al_2O_3was studied by the first principle method.The density of states was analyzed.The results show that the interface segregation energy is smallest when Cr atom is doped with Fe1 atom at the interface.That is,the segregation tendency of the Cr atom to the Fe1 atom at the interface is maximum.When Fe/Al_2O_3interface is formed by Fe(111)plane and Al_2O_3(0001)plane of the O-terminated,the bonding is mainly affected by the interaction between iron atoms and oxygen atoms at both sides of the interface,and when the iron atoms are doped by chromium atoms and the Cr segregation at the interface weakens the interaction between iron atoms and oxygen atoms,thus weakening the bonding strength of the interface.
引文
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