@inproceedings{dd9b1f6d3edb401faa9f23832dda69bf,
title = "Reactive force-field development for metal/ceramic SOFC anode modeling",
abstract = "We developed a reactive force field (ReaxFF) for Ni/ZrO2 system. Using ReaxFF molecular dynamics (MD) simulations, the interfacial energies, work of separation and atomic structures of Ni/ZrO2 interfaces are evaluated. It is found that low index plane is favorable to form stable interface. Among interfaces formed by high index planes, one that contains Ni(311) and ZrO2(113) planes has high interfacial energies and lower work of separation. Larger work of separation and low interface energy was obtained, when interface is composed by the low index planes, such as (111) and (220). Our developed ReaxFF parameters allow us to study metal-ceramic cermet anode for solid oxide fuel cell.",
author = "Saha, {L. C.} and A. Iskandarov and K. Nakao and T. Ishimoto and Y. Umeno and M. Koyama",
year = "2015",
doi = "10.1149/06801.2943ecst",
language = "English",
series = "ECS Transactions",
publisher = "Electrochemical Society Inc.",
number = "1",
pages = "2943--2949",
editor = "K. Eguchi and Singhal, {S. C.}",
booktitle = "Solid Oxide Fuel Cells 14, SOFC 2015",
edition = "1",
note = "14th International Symposium on Solid Oxide Fuel Cells, SOFC 2015; held as part of the Electrochemical Society, ECS Conference on Electrochemical Energy Conversion and Storage ; Conference date: 26-07-2015 Through 31-07-2015",
}