Статья

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

Junlei SunCollege of Aerospace and Civil Engineering, Harbin Engineering University, Heilongjiang Province, Harbin City, ChinaPingan LiuCollege of Aerospace and Civil Engineering, Harbin Engineering University, Heilongjiang Province, Harbin City, China. [email protected]Mengjun WangCollege of Aerospace and Civil Engineering, Harbin Engineering University, Heilongjiang Province, Harbin City, ChinaJunpeng LiuCollege of Aerospace and Civil Engineering, Harbin Engineering University, Heilongjiang Province, Harbin City, China. [email protected]

2020en

ABI

Аннотация

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.

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Идентификаторы

DOI: 10.1038/s41598-020-60416-5

Цитирования и источники

Цитирований: 6Использованных источников: 0

Показатели — AkademScholar