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Efficient approach to metal/metal oxide interfaces within variable charge model

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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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Authors and Affiliations

  1. Department of Strength and Fatigue of Materials and Structures, Faculty of Mechanical Engineering and Robotics, AGH University of Science and Technology, Al. Mickiewicza 30, 30-059, Cracow, Poland

    K. Nalepka

  2. Institute of Fundamental Technological Research, Polish Academy of Sciences, Pawińskiego 5B, 02-106, Warsaw, Poland

    K. Nalepka

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Nalepka, K. Efficient approach to metal/metal oxide interfaces within variable charge model. Eur. Phys. J. B 85, 45 (2012). https://doi.org/10.1140/epjb/e2011-10839-1

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  • DOI: https://doi.org/10.1140/epjb/e2011-10839-1

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