Structural Properties of Iron Nitride on Cu(100): an Ab-initio Molecular Dynamics study

ABSTRACTDue to their potential applications in magnetic storage devices, iron nitrides have been a subject of numerous experimental and theoretical investigations. Thin films of iron nitride have been successfully grown on different substrates. To study the structural properties of a single monolayer film of FeN we have performed an ab-initio molecular dynamics simulation of its formation on a Cu(100) substrate. The iron nitride layer formed in our simulation shows a p4gm(2x2) reconstructed surface, in agreement with experimental results. In addition to its structural properties, we are also able to determine the magnetization of this thin film. Our results show that one monolayer of iron nitride on Cu(100) is ferromagnetic with a magnetic moment of 1.67μB.

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Structural properties of amorphous selenium: An ab initio molecular-dynamics simulation

Computational Materials Science ◽

10.1016/j.commatsci.2009.11.026 ◽

2010 ◽

Vol 47 (4) ◽

pp. 934-939 ◽

Cited By ~ 7

Author(s):

J.A. Reyes-Retana ◽

Ariel A. Valladares

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Structural Properties ◽

Amorphous Selenium ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

10.26434/chemrxiv.11462160.v1 ◽

2019 ◽

Author(s):

Liqun Cao ◽

Jinzhe Zeng ◽

Mingyuan Xu ◽

Chih-Hao Chin ◽

Tong Zhu ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Large Scale ◽

Methane Combustion ◽

Combustion Method ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Computational Time ◽

Combustion Mechanism ◽

Daily Lives

Combustion is a kind of important reaction that affects people's daily lives and the development of aerospace. Exploring the reaction mechanism contributes to the understanding of combustion and the more efficient use of fuels. Ab initio quantum mechanical (QM) calculation is precise but limited by its computational time for large-scale systems. In order to carry out reactive molecular dynamics (MD) simulation for combustion accurately and quickly, we develop the MFCC-combustion method in this study, which calculates the interaction between atoms using QM method at the level of MN15/6-31G(d). Each molecule in systems is treated as a fragment, and when the distance between any two atoms in different molecules is greater than 3.5 Å, a new fragment involved two molecules is produced in order to consider the two-body interaction. The deviations of MFCC-combustion from full system calculations are within a few kcal/mol, and the result clearly shows that the calculated energies of the different systems using MFCC-combustion are close to converging after the distance thresholds are larger than 3.5 Å for the two-body QM interactions. The methane combustion was studied with the MFCC-combustion method to explore the combustion mechanism of the methane-oxygen system.

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