Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation-Reference-Cited by-同舟云学术

Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation

Published:2012-11-30 Issue:49 Volume:116 Page:12163-12174
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Shin Yun Kyung¹,Kwak Hyunwook²,Zou Chenyu³¹,Vasenkov Alex V.²,van Duin Adri C. T.³¹

Affiliation:

1. Department of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, Pennsylvania 16802, United States

2. CFD Research Corporation, Huntsville, Alabama 35805, United States

3. National Energy Technology Laboratory-Regional University Alliance (NETL-RUA), Pittsburgh, Pennsylvania 15236, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp308507x

Reference70 articles.

1. A comparison of the oxidation behaviours of Al2O3 formers and Cr2O3 formers at 700°C – Oxide solid solutions acting as a template for nucleation

2. Internal oxidation and phase transformations of multi-phase Fe–Ni–Al and Fe–Ni–Al–Cr alloys induced by KCl corrosion

3. Interfacial Segregation, Pore Formation, and Scale Adhesion on NiAl Alloys

4. Development of a Reactive Force Field for Iron−Oxyhydroxide Systems

5. High temperature Corrosion behaviour of iron aluminides and iron-aluminium-chromium alloys

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