Eur. Phys. J. B (2012) 85: 45
https://doi.org/10.1140/epjb/e2011-10839-1

Regular Article

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

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

^a e-mail: knalepka@agh.edu.pl

Received: 2 November 2010
Received in final form: 28 October 2011
Published online: 25 January 2012

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.