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...

Descripción completa

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
_version_ 1783501269271314432
author Sun, Junlei
Liu, Pingan
Wang, Mengjun
Liu, Junpeng
author_facet Sun, Junlei
Liu, Pingan
Wang, Mengjun
Liu, Junpeng
author_sort Sun, Junlei
collection PubMed
description 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 the melting behaviors of FNPs from 300 K to 2500 K. A step-heating method is introduced to obtain equilibrium melting points. Our results show ReaxFF force field is able to detect size effect in FNP melting no matter in energy or structure evolution aspect. Extra storage energy of FNPs caused by defects (0%-10%) is firstly studied in this paper: defects will not affect the melting point of FNPs directly but increase the system energy especially when temperature reaches the melting points.
format Online
Article
Text
id pubmed-7042232
institution National Center for Biotechnology Information
language English
publishDate 2020
publisher Nature Publishing Group UK
record_format MEDLINE/PubMed
spelling pubmed-70422322020-03-03 Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field Sun, Junlei Liu, Pingan Wang, Mengjun Liu, Junpeng Sci Rep Article 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 the melting behaviors of FNPs from 300 K to 2500 K. A step-heating method is introduced to obtain equilibrium melting points. Our results show ReaxFF force field is able to detect size effect in FNP melting no matter in energy or structure evolution aspect. Extra storage energy of FNPs caused by defects (0%-10%) is firstly studied in this paper: defects will not affect the melting point of FNPs directly but increase the system energy especially when temperature reaches the melting points. Nature Publishing Group UK 2020-02-25 /pmc/articles/PMC7042232/ /pubmed/32099061 http://dx.doi.org/10.1038/s41598-020-60416-5 Text en © The Author(s) 2020 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Sun, Junlei
Liu, Pingan
Wang, Mengjun
Liu, Junpeng
Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field
title Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field
title_full Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field
title_fullStr Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field
title_full_unstemmed Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field
title_short Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field
title_sort molecular dynamics simulations of melting iron nanoparticles with/without defects using a reaxff reactive force field
topic Article
url 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
work_keys_str_mv AT sunjunlei moleculardynamicssimulationsofmeltingironnanoparticleswithwithoutdefectsusingareaxffreactiveforcefield
AT liupingan moleculardynamicssimulationsofmeltingironnanoparticleswithwithoutdefectsusingareaxffreactiveforcefield
AT wangmengjun moleculardynamicssimulationsofmeltingironnanoparticleswithwithoutdefectsusingareaxffreactiveforcefield
AT liujunpeng moleculardynamicssimulationsofmeltingironnanoparticleswithwithoutdefectsusingareaxffreactiveforcefield

Ejemplares similares