Development of a reactive force field for the Fe–C interaction to investigate the carburization of iron-Reference-Cited by-同舟云学术

Development of a reactive force field for the Fe–C interaction to investigate the carburization of iron

Published:2018 Issue:2 Volume:20 Page:775-783
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Lu Kuan¹²³⁴⁵,Huo Chun-Fang⁶⁷⁸⁹⁵,Guo Wen-Ping⁶⁷⁸⁹⁵,Liu Xing-Wu¹²³⁴⁵,Zhou Yuwei¹²³⁴⁵,Peng Qing¹⁰¹¹¹²¹³^ORCID,Yang Yong¹²³⁴⁵,Li Yong-Wang¹²³⁴⁵,Wen Xiao-Dong¹²³⁴⁵^ORCID

Affiliation:

1. State Key Laboratory of Coal Conversion

2. Institute of Coal Chemistry

3. Chinese Academy of Sciences

4. Taiyuan

5. P. R. China

6. National Energy Center for Coal to Clean Fuels

7. Synfuels China Co., Ltd

8. Huairou District

9. Beijing 101400

10. Nuclear Engineering and Radiological Sciences

11. University of Michigan

12. Ann Arbor

13. USA

Abstract

The excellent performance of carbon diffusion measurements with ReaxFF compared to MEAM is presented.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP05958B

Reference60 articles.

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2. Stability and Reactivity of ϵ−χ−θ Iron Carbide Catalyst Phases in Fischer−Tropsch Synthesis: Controlling μC

3. The Mechanism of Potassium Promoter: Enhancing the Stability of Active Surfaces

4. A model study on the carburization process of iron-based Fischer–Tropsch catalysts using in situ TEM–EELS

5. Study on reduction and carburization behaviors of iron phases for iron-based Fischer–Tropsch synthesis catalyst

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