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

被引：21
|
作者：
Sun, Junlei [1 ]
Liu, Pingan [1 ,2 ]
Wang, Mengjun [1 ,2 ]
Liu, Junpeng [1 ]
机构：
[1] Harbin Engn Univ, Coll Aerosp & Civil Engn, Harbin, Heilongjiang, Peoples R China
[2] Hebei Hanguang Ind Co Ltd, Key Lab Dual Dielect Power Technol, Handan 056017, Peoples R China
来源：
SCIENTIFIC REPORTS | 2020年 / 10卷 / 01期
关键词：
FE NANOPARTICLES; CLUSTERS; ENERGY; NI;
D O I：
10.1038/s41598-020-60416-5
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
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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页数：11
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