Efficient approach to metal/metal oxide interfaces within variable charge model |
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| Authors: | K Nalepka |
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| Institution: | 1.Department of Strength and Fatigue of Materials and Structures, Faculty of Mechanical Engineering and Robotics,AGH University of Science and Technology,Cracow,Poland;2.Institute of Fundamental Technological Research,Polish Academy of Sciences,Warsaw,Poland |
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| Abstract: | A modified procedure of calculating the energy of metal/oxide interfaces and surfaces in
the frame of the CTIP + EAM model (charge transfer ionic potential + embedded atom
method) has been developed. According to the proposed approach, local charges and
positions of atoms are determined only in a restricted zone surrounding the interface,
while in the remaining region they are fixed. As a result, the number of variables
undergoes a significant reduction, which enables carrying out efficient calculations for
metal/oxide systems. The modified procedure has been applied to studying the relaxation of
the α-Al2O3 surface. Using three different forms of
the CTIP + EAM model present in literature, it has been shown that the correctness of the
obtained results is conditioned by the appropriate relation between the CTIP and EAM
components. Finally, the relaxation of the
Ni/α-Al2O3 interface has been examined. |
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