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

Title
Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation
Authors
Keywords
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Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 116, Issue 49, Pages 12163-12174
Publisher
American Chemical Society (ACS)
Online
2012-11-21
DOI
10.1021/jp308507x

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