A charge optimized many-body potential for iron/iron-fluoride systems

Among a wide variety of point defects, crowdions can be distinguished by their high energy of formation and relatively low migration barriers, which makes them an important agent of mass transfer in lattices subjected to severe plastic deformation, irradiation, etc. It was previously shown that complexes and clusters of crowdions are even more mobile than single interstitials, which opened new mechanisms for the transfer of energy and mass in materials under intense external impacts. One of the most popular and convenient methods for analyzing crowdions is molecular dynamics, where the results can strongly depend on the interatomic potential used in the study. In this work, we compare the characteristics of a crowdion in an fcc lattice obtained using two different interatomic potentials — the pairwise Morse potential and the many-body potential for Al developed by the embedded atom method. It was found that the use of the many-body potential significantly affects the dynamics of crowdion propagation, including the features of atomic collisions, the evolution of energy localization and the propagation path.

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Molecular dynamics simulation of manipulation of metallic nanoclusters on stepped surfaces

Open Physics ◽

10.2478/s11534-010-0070-4 ◽

2011 ◽

Vol 9 (2) ◽

Cited By ~ 6

Author(s):

Seyed Mahboobi ◽

Ali Meghdari ◽

Nader Jalili ◽

Farshid Amiri

Keyword(s):

Molecular Dynamics ◽

Interatomic Potential ◽

Dynamics Simulation ◽

Many Body ◽

Particle Deformation ◽

Stepped Surfaces ◽

Pure Transition ◽

Materials Used ◽

Dynamics Simulations ◽

Body Potential

AbstractMolecular dynamics simulations are carried out to investigate the manipulation of metallic clusters on stepped surfaces. Five surface forms are considered in the simulations. The system parts are made of pure transition metals and Sutton-Chen many-body potential is used as interatomic potential. The conditions which are subjected to change in the tests include: materials used for particles and substrate, and surface step conditions. In addition to qualitative observations, two criteria which represent the particle deformation and substrate abrasion are utilized as evaluation tools and are computed for each case. Simulation results show the effect of the aforementioned working conditions on the particle behavior as well as changes in the pushing forces. Obtaining this sort of knowledge is highly beneficial for further experiments in order to be able to plan the conditions and routines which guarantee better success in the manipulation process.

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A charge optimized many-body potential for titanium nitride (TiN)

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/26/26/265004 ◽

2014 ◽

Vol 26 (26) ◽

pp. 265004 ◽

Cited By ~ 6

Author(s):

Y-T Cheng ◽

T Liang ◽

J A Martinez ◽

S R Phillpot ◽

S B Sinnott

Keyword(s):

Titanium Nitride ◽

Many Body ◽

A Charge ◽

Body Potential

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A charge-optimized many-body potential for the U–UO2–O2system

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/25/50/505401 ◽

2013 ◽

Vol 25 (50) ◽

pp. 505401 ◽

Cited By ~ 12

Author(s):

Yangzhong Li ◽

Tao Liang ◽

Susan B Sinnott ◽

Simon R Phillpot

Keyword(s):

Many Body ◽

A Charge ◽

Body Potential

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The Construction and Application of Interatomic Potential in FeAl Alloy by the Finnis-Sinclair Many-Body Potential Model

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.557-559.1596 ◽

2012 ◽

Vol 557-559 ◽

pp. 1596-1601

Author(s):

Yue Hua Wang ◽

Yan Xia Liu ◽

Xun Wang ◽

Ya Na Shan ◽

Zhong Hai Zhai ◽

...

Keyword(s):

Binding Energy ◽

Equilibrium State ◽

Potential Function ◽

Elastic Constants ◽

Formation Energy ◽

Potential Model ◽

Interatomic Potential ◽

Many Body ◽

Feal Alloy ◽

Body Potential

The Finnis-Sinclair many-body potential model was utilized to construct the interatomic potential function in B2 type FeAl alloy at equilibrium state. According to the model, the binding energy, the elastic constants C11, C12 and C44 were calculated, and the results agree well with the experimental results. The formation energy of different defects, such as monovacancy and anti-site, in the B2 FeAl alloy were also studied.

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The Divacancy Formation Energy for B2 FeAl Alloy Simulated with Finnis-Sinclair many-Body Interatomic Potential

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.652-654.1067 ◽

2013 ◽

Vol 652-654 ◽

pp. 1067-1071

Author(s):

Yue Hua Wang ◽

Yan Xia Liu ◽

Xun Wang

Keyword(s):

Potential Function ◽

Point Defects ◽

Formation Energy ◽

Interatomic Potential ◽

Many Body ◽

Feal Alloy ◽

Body Potential ◽

B2 Structure

The Finnis-Sinclair many-body potential was fitted for binary FeAl alloy with B2 structure. As the examination to the acquired potential function, some properties were calculated, and the results agree with the experiments well. Further, properties of point defects, such as divacancies were studied as an application.

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Accurate Interatomic Potentials for Ni, Al and Ni3Al

MRS Proceedings ◽

10.1557/proc-82-175 ◽

1986 ◽

Vol 82 ◽

Cited By ~ 472

Author(s):

Arthur F. Voter ◽

Shao Ping Chen

Keyword(s):

Interatomic Potential ◽

Alloy System ◽

Atomistic Simulations ◽

Al Alloy ◽

Interatomic Potentials ◽

Many Body ◽

Fitting Procedure ◽

Crack Tips ◽

Computational Dependence ◽

Body Potential

ABSTRACTTo obtain meaningful results from atomistic simulations of materials, the interatomic potentials must be capable of reproducing the thermodynamic properties of the system of interest. Pairwise potentials have known deficiencies that make them unsuitable for quantitative investigations of defective regions such as crack tips and free surfaces. Daw and Baskes [Phys. Rev. B 29, 6443 (1984)] have shown that including a local “volume” term for each atom gives the necessary many-body character without the severe computational dependence of explicit n-body potential terms. Using a similar approach, we have fit an interatomic potential to the Ni3Al alloy system. This potential can treat diatomic Ni2, diatomic Al2, fcc Ni, fcc Al and L12 Ni3Al on an equal footing. Details of the fitting procedure are presented, along with the calculation of some properties not included in the fit.

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Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures

10.26434/chemrxiv.13013057 ◽

2020 ◽

Author(s):

Marc Riera ◽

Alan Hirales ◽

Raja Ghosh ◽

Francesco Paesani

Keyword(s):

Liquid Phase ◽

Quantitative Description ◽

Liquid Mixtures ◽

Many Body ◽

Energy Functions ◽

Potential Energy Functions ◽

Dynamics Simulations ◽

Body Potential ◽

Small Clusters ◽

Many Body Interactions

<div> <div> <div> <p>Many-body potential energy functions (PEFs) based on the TTM-nrg and MB-nrg theoretical/computational frameworks are developed from coupled cluster reference data for neat methane and mixed methane/water systems. It is shown that that the MB-nrg PEFs achieve subchemical accuracy in the representation of individual many-body effects in small clusters and enables predictive simulations from the gas to the liquid phase. Analysis of structural properties calculated from molecular dynamics simulations of liquid methane and methane/water mixtures using both TTM-nrg and MB-nrg PEFs indicates that, while accounting for polarization effects is important for a correct description of many-body interactions in the liquid phase, an accurate representation of short-range interactions, as provided by the MB-nrg PEFs, is necessary for a quantitative description of the local solvation structure in liquid mixtures. </p> </div> </div> </div>

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The phase diagram of carbon dioxide from correlation functions and a many-body potential

The Journal of Chemical Physics ◽

10.1063/5.0054314 ◽

2021 ◽

Vol 155 (2) ◽

pp. 024503

Author(s):

Amanda A. Chen ◽

Alexandria Do ◽

Tod A. Pascal

Keyword(s):

Carbon Dioxide ◽

Phase Diagram ◽

Correlation Functions ◽

Many Body ◽

Body Potential

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$$\hbox {Ag}_{m} \hbox {Rh}_n$$ clusters with $$m+n\le 55$$

Theoretical Chemistry Accounts ◽

10.1007/s00214-021-02736-x ◽

2021 ◽

Vol 140 (4) ◽

Author(s):

Nicolas Louis ◽

Stephan Kohaut ◽

Michael Springborg

Keyword(s):

Genetic Algorithms ◽

Structure Optimization ◽

Structural Similarity ◽

Similarity Function ◽

Many Body ◽

Coordination Numbers ◽

Energetic Properties ◽

Ag Clusters ◽

Body Potential ◽

Mixed Clusters

AbstractUsing a combination of genetic algorithms for the unbiased structure optimization and a Gupta many-body potential for the calculation of the energetic properties of a given structure, we determine the putative total-energy minima for all $$\hbox {Ag}_{m} \hbox {Rh}_n$$ Ag m Rh n clusters with a total number of atoms $$m+n$$ m + n up to 55. Subsequently, we use various descriptors to analyze the obtained structural and energetic properties. With the help of a similarity function, we show that the pure Ag and Rh clusters are structurally similar for sizes up to around 20 atoms. The same approach gives that the mixed clusters tend to possess a larger structural similarity with the pure Rh clusters than with the pure Ag clusters. However, for clusters with $$m\simeq n\ge 25$$ m ≃ n ≥ 25 , other structures dominate. The effective coordination numbers for the Ag and Rh atoms as well as the radial distributions of those atoms indicate that there is a tendency towards segregation with Rh atoms forming an inner part and the Ag atoms forming a shell. Only few clusters, all with a fairly large total number of atoms, are found to be particularly stable.

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