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Development of Reactive Force Field for Fe-C interaction to Visit Carburization of Iron

Abstract

The approach of molecular dynamics with Reactive Force Field (ReaxFF) is promising way to investigate the carburization of iron which is pivotal in preparation of desired iron-based materials and catalysts. However, it is challenge to develop a reliable ReaxFF to describe the Fe-C interaction, especially for involving bond rearrangement. In the work, we develop an exclusive set of Reactive Force Field (ReaxFF) parameters, denoted as RPOIC-2017, to describe the diffusion behavior of carbon atoms in the α-Fe system. It inherited some partial parameters in 2012 (ReaxFF-2012) which is suitable to the hydrogen adsorption and dissociation. This set of parameters is trained against data from first-principles calculations, including the equations of state of α-Fe, the crystal constant of Fe3C and Fe4C, variety of periodic surface structures with varying carbon coverages, as well as the barriers of carbon diffusion in the α-Fe bulk and on diverse surfaces. The success in predicting the carbon diffusion coefficient and the diffusion barrier using the developed RPOIC-2017 potential, demonstrates the superior than traditional MEAM potential. The new ReaxFF for Fe-C interaction developed in the work is not only essential for the design of novel iron based materials, but also could understand atomic arrangement and interfacial structure of iron carbides.

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Publication details

The article was received on 31 Aug 2017, accepted on 13 Nov 2017 and first published on 13 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP05958B
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Development of Reactive Force Field for Fe-C interaction to Visit Carburization of Iron

    K. Lu, C. Huo, W. Guo, X. Liu, Y. Zhou, Q. Peng, Y. Yang, Y. Li and X. Wen, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP05958B

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