Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation

Shin, Yun Kyung; Kwak, Hyunwook; Zou, Chenyu; Vasenkov, Alex V.; Duin, Adri C. T. van

doi:10.1021/jp308507x

Cited by 70 publications

(38 citation statements)

References 66 publications

(101 reference statements)

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“…Our calculations were performed with the Large-scale Atomic/ Molecular Massively Parallel Simulator molecular (LAMMPS) and used the classical molecular dynamics in use of an ReaxFF for Fe, Al, and O, developed by Van Duin et al [35]. ReaxFF is chosen for this work, because ReaxFF computes van der Waals and coulombic contributions to the potential energy between all atom pairs and implements a continuous bond order term to allow dynamic bond formation and breaking.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Molecular dynamic simulation of thermite reaction of Al nanosphere/Fe2O3 nanotube

Zhu

Tang

et al. 2016

Physics Letters A

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Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Molecular dynamic simulation of thermite reaction of Al nanosphere/Fe2O3 nanotube

Zhu

Tang

et al. 2016

Physics Letters A

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“…Originally parameterized for hydrocarbons [17], there exist many parameterizations of ReaxFF which extend its applicability to other materials, such as systems involving silicon-oxide reactions, [18], Fe/Al/Ni alloys [67], and transition metal catalyzed reactions involving carbon with Co, Ni, and Cu atoms [50]. However, there exists no parameter set that has been developed specically for aromatic polyamides like PPTA, and using parameterizations for applications outside of their intended modeling situations requires careful validation of their performance in order to obtain trustworthy simulation results.…”

Section: Chaptermentioning

confidence: 99%

“…ReaxFF [17,18,67,50] was originally developed to study chemical reactions involving hydrocarbons, but has had alternative parameterizations created to study a wide range of other materials as well. ReaxFF captures changes in bond topology as a simulation progresses, updating atomic charges and bond orders to reect any chemical reactions that take place during the simulation.…”

mentioning

confidence: 99%

Molecular Dynamics Modeling of PPTA Crystals in Aramid Fibers

Mercer

2016

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In this work, molecular dynamics modeling is used to study the mechanical properties of PPTA crystallites, which are the fundamental microstructural building blocks of polymer aramid bers such as Kevlar. Particular focus is given to constant strain rate axial loading simulations of PPTA crystallites, which is motivated by the rate-dependent mechanical properties observed in some experiments with aramid bers. In order to accommodate the covalent bond rupture that occurs in loading a crystallite to failure, the reactive bond order force eld ReaxFF is employed to conduct the simulations.Two major topics are addressed: The rst is the general behavior of PPTA crystallites under strain rate loading. Constant strain rate loading simulations of crystalline PPTA reveal that the crystal failure strain increases with increasing strain rate, while the modulus is not aected by the strain rate. Increasing temperature lowers both the modulus and the failure strain. The simulations also identify the CN bond connecting the aromatic rings as weakest primary bond along the backbone of the PPTA chain. The eect of chain-end defects on PPTA micromechanics is explored, and it is found that the presence of a chain-end defect transfers load to the adjacent chains in the hydrogen-bonded sheet in which the defect resides, but does not inuence the behavior of any other chains in the crystal. Chain-end defects are found to lower the strength of the crystal when clustered together, inducing bond failure via stress concentrations arising from the load transfer to bonds in adjacent chains near the defect site. The second topic addressed is the nature of primary and secondary bond failure in crystalline PPTA. Failure of both types of bonds is found to be stochastic in nature and driven by thermal uctuations of the bonds within the crystal. A model is proposed which uses reliability theory to model bonds under constant strain rate loading as components with time-dependent failure rate functions. The model is shown to work well for predicting the onset of primary backbone bond failure, as well as the onset of secondary bond failure via chain slippage for the case of isolated non-interacting chain-end defects.

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“…Additionally, ReaxFF has been used to study a variety of inorganic materials including silicon and silicon oxide systems, BiMoO x , magnesium hydride systems, aluminum and aluminum oxides, platinum, and lithium . ReaxFF has also been used to investigate fracture properties of materials such as silicon, graphyne, graphene, and Fe/Ni/Al . While ReaxFF has been shown to accurately reproduce fracture properties of some materials, it is unclear if the most recent C/H/O parameter set of Chenoweth et al (henceforth referred to as the Chenoweth C/H/O parameter set) is appropriate for simulating fracture behavior in carbon‐based systems.…”

Section: Introductionmentioning

confidence: 99%

The effect of time step, thermostat, and strain rate on ReaxFF simulations of mechanical failure in diamond, graphene, and carbon nanotube

2015

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As the sophistication of reactive force fields for molecular modeling continues to increase, their use and applicability has also expanded, sometimes beyond the scope of their original development. Reax Force Field (ReaxFF), for example, was originally developed to model chemical reactions, but is a promising candidate for modeling fracture because of its ability to treat covalent bond cleavage. Performing reliable simulations of a complex process like fracture, however, requires an understanding of the effects that various modeling parameters have on the behavior of the system. This work assesses the effects of time step size, thermostat algorithm and coupling coefficient, and strain rate on the fracture behavior of three carbon-based materials: graphene, diamond, and a carbon nanotube. It is determined that the simulated stress-strain behavior is relatively independent of the thermostat algorithm, so long as coupling coefficients are kept above a certain threshold. Likewise, the stress-strain response of the materials was also independent of the strain rate, if it is kept below a maximum strain rate. Finally, the mechanical properties of the materials predicted by the Chenoweth C/H/O parameterization for ReaxFF are compared with literature values. Some deficiencies in the Chenoweth C/H/O parameterization for predicting mechanical properties of carbon materials are observed.

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Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation

Cited by 70 publications

References 66 publications

Molecular dynamic simulation of thermite reaction of Al nanosphere/Fe2O3 nanotube

Molecular dynamic simulation of thermite reaction of Al nanosphere/Fe2O3 nanotube

Molecular Dynamics Modeling of PPTA Crystals in Aramid Fibers

The effect of time step, thermostat, and strain rate on ReaxFF simulations of mechanical failure in diamond, graphene, and carbon nanotube

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