An improved charge transfer ionic-embedded atom method potential for aluminum/alumina interface system based on damped shifted force method

H Mei and QW Liu and LS Liu and X Lai and J Li, COMPUTATIONAL MATERIALS SCIENCE, 115, 60-71 (2016).

DOI: 10.1016/j.commatsci.2015.12.044

An improved charge transfer ionic-embedded atom method (CTI + EAM) potential for aluminum/alumina interface system based on damped shifted force (DSF) method was proposed in this paper. To determine the effectiveness of the proposed potential, this study first investigated the effectiveness of the DSF method in the proposed potential. To assess the effectiveness of the DSF method in simulating each region of the interface system, several models were constructed, including bulk models, surface models and interface models. By systematically analyzing the effectiveness of the DSF method in predicting the atomic charges, the forces acting on the atoms and the systematic potential energy, the range of a for an effective DSF method in the proposed potential was determined: from 0.2 to 0.225 angstrom(-1). Then, the effectiveness of the proposed potential was validated. By relaxing of the aluminum/alumina interface model using the standard and improved CTI + EAM potential, and analyzing the accuracy of the predicted work of adhesion, the atomic configuration and the atomic charges, the range of a was shown to be reasonable and the optimum value of a was determined to be 0.2 angstrom(-1). In addition, it was revealed that to obtain suitable value of a in the DSF method, the priority level for the adoption of models is interface > surface > bulk for metal/metal oxide material systems. (C) 2016 Elsevier B.V. All rights reserved.

Return to Publications page