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Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field

Molecular dynamics simulations are performed to study thermal properties of bulk iron material and Fe nanoparticles (FNP) by using a ReaxFF reactive force field. Thermodynamic and energy properties such as radial distribution function, Lindemann index and potential energy plots are adopted to study...

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Detalles Bibliográficos
Autores principales:	Sun, Junlei, Liu, Pingan, Wang, Mengjun, Liu, Junpeng
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2020
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7042232/ https://www.ncbi.nlm.nih.gov/pubmed/32099061 http://dx.doi.org/10.1038/s41598-020-60416-5

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