Accurate Interatomic Potentials for Ni, Al and Ni3Al

1986 ◽  
Vol 82 ◽  
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.

Modeling of supersonic crowdion clusters in FCC lattice: Effect of the interatomic potential

2021 ◽  
pp. 2050019
Author(s):  
Igor A. Shelepev ◽  
Ayrat M. Bayazitov ◽  
Elena A. Korznikova
Keyword(s):  
Interatomic Potential ◽  
High Energy ◽  
Propagation Path ◽  
Interatomic Potentials ◽  
Energy Localization ◽  
Many Body ◽  
Embedded Atom ◽  
Fcc Lattice ◽  
The Many ◽  
Body Potential

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.

Atomistic simulations of TeO2-based glasses: interatomic potentials and molecular dynamics

2014 ◽  
Vol 16 (27) ◽  
pp. 14150-14160 ◽  
Author(s):  
Anastasia Gulenko ◽  
Olivier Masson ◽  
Abid Berghout ◽  
David Hamani ◽  
Philippe Thomas
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Interatomic Potential ◽  
Atomistic Simulations ◽  
Interatomic Potentials ◽  
First Results ◽  
Dynamics Simulations

This article derives the interatomic potential for the TeO2 system and presents the first results of molecular dynamics simulations of the pure TeO2 structure.

Empirical Interatomic Potentials for L1O Tial and B2 Nial

1990 ◽  
Vol 213 ◽  
Author(s):  
Satish I. Rao ◽  
C. Woodward ◽  
T.A. Parthasarathy
Keyword(s):  
Interatomic Potential ◽  
Dislocation Core ◽  
Interatomic Potentials ◽  
Electronic Effects ◽  
Bulk Properties ◽  
Embedded Atom ◽  
Fitting Procedure ◽  
Planar Fault ◽  
Potential Methods ◽  
Semi Empirical

ABSTRACTRecent studies have suggested a particular relationship between the degree of covalent bonding in TiAl and the mobility of dislocation[1,2]. Ultimately such electronic effects In ordered compounds must dictate the dislocation core structures and at the same time the dislocation mobility within a given compound. However, direct modelling of line defects Is beyond the capability of todays electronic structure techniques. Alternatively, significant steps toward extending our understanding of the flow behaviour of structural intermetallics may come through general application of empirical interatomic potential methods for calculating the structure and mobility of defects. Toward this end, we have constructed semi-empirical interatomic potentials within the embedded atom formalism for L1O and B2 type structures. These potentials have been determined by fitting to known bulk structural and elastic properties of TIAl and NiAl, using least squares procedures. Simple expressions that relate the parameters of the potentials to the bulk properties are used in the fitting procedure. Calculations of dislocation core structures and planar fault energies using these potentials are considered. The differences between the optimized bulk properties predicted from the potentials and the values for these properties are discussed in terms of non-spherical nature of the electron density distribution. Empirical methods which incorporate these effects into interatomic potentials are briefly discussed.

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

2019 ◽  
Vol 21 (36) ◽  
pp. 20118-20131 ◽  
Author(s):  
E. Tangarife ◽  
A. H. Romero ◽  
J. Mejía-López
Keyword(s):  
Interatomic Potential ◽  
Many Body ◽  
Iron Fluoride ◽  
Iron Iron ◽  
A Charge ◽  
Body Potential

A classical interatomic potential for iron/iron-fluoride systems is developed in the framework of the charge optimized many-body (COMB) potential.

Interatomic Potentials for Atomistic Simulations

MRS Bulletin ◽  
1996 ◽  
Vol 21 (2) ◽  
pp. 17-19 ◽  
Author(s):  
Arthur F. Voter
Keyword(s):  
Atomistic Simulation ◽  
Large Scale ◽  
Materials Science ◽  
Interatomic Potential ◽  
Computer Time ◽  
Atomistic Simulations ◽  
Interatomic Potentials ◽  
Materials Research ◽  
Recent Developments ◽  
Time Required

Atomistic simulations are playing an increasingly prominent role in materials science. From relatively conventional studies of point and planar defects to large-scale simulations of fracture and machining, atomistic simulations offer a microscopic view of the physics that cannot be obtained from experiment. Predictions resulting from this atomic-level understanding are proving increasingly accurate and useful. Consequently, the field of atomistic simulation is gaining ground as an indispensable partner in materials research, a trend that can only continue. Each year, computers gain roughly a factor of two in speed. With the same effort one can then simulate a system with twice as many atoms or integrate a molecular-dynamics trajectory for twice as long. Perhaps even more important, however, are the theoretical advances occurring in the description of the atomic interactions, the so-called “interatomic potential” function.The interatomic potential underpins any atomistic simulation. The accuracy of the potential dictates the quality of the simulation results, and its functional complexity determines the amount of computer time required. Recent developments that fit more physics into a compact potential form are increasing the accuracy available per simulation dollar.This issue of MRS Bulletin offers an introductory survey of interatomic potentials in use today, as well as the types of problems to which they can be applied. This is by no means a comprehensive review. It would be impractical here to attempt to present all the potentials that have been developed in recent years. Rather, this collection of articles focuses on a few important forms of potential spanning the major classes of materials bonding: covalent, metallic, and ionic.

scholarly journals Construction of an n-Body Potential for Revealing the Atomic Mechanism for Direct Alloying of Immiscible Tungsten and Copper

Materials ◽  
2021 ◽  
Vol 14 (20) ◽  
pp. 5988
Author(s):  
Tao Zeng ◽  
Fei Li ◽  
Yuan Huang
Keyword(s):  
High Temperature ◽  
Interatomic Potential ◽  
Diffusion Mechanism ◽  
Critical Role ◽  
Experimental Studies ◽  
Md Simulations ◽  
Interatomic Potentials ◽  
Direct Alloying ◽  
Materials Used ◽  
Body Potential

W-Cu laminated composites are critical materials used to construct nuclear fusion reactors, and it is very important to obtain direct alloying between W and Cu at the W/Cu interfaces of the composites. Our previous experimental studies showed that it is possible to overcome the immiscibility between W and Cu and obtain direct alloying when the alloying temperature is close to the melting point of Cu. Because the W-Cu interatomic potentials published thus far cannot accurately reproduce the alloying behaviors of immiscible W and Cu, an interatomic potential suitable for the W-Cu system has been constructed in the present study. Based on this potential, direct alloying between W and Cu at high temperature has been verified, and the corresponding diffusion mechanism has been studied, through molecular dynamics (MD) simulations. The results indicate that the formation of an amorphous Cu layer at the W/Cu interface plays a critical role in alloying because it allows Cu atoms to diffuse into W. The simulation results for direct alloying between W and Cu can be verified by experimental results and transmission electron microscopy observations. This indicates that the constructed W-Cu potential can correctly model the high-temperature performance of the W-Cu system and the diffusion mechanism of direct alloying between W and Cu.

Defect Cluster Formation in High Energy Displacement Cascades in Copper

2000 ◽  
Vol 650 ◽  
Author(s):  
Yuri N. Osetsky ◽  
David J. Bacon
Keyword(s):  
Cluster Formation ◽  
Pair Potential ◽  
Simulation Method ◽  
High Energy ◽  
Interatomic Potentials ◽  
Dislocation Loops ◽  
Many Body ◽  
Displacement Cascades ◽  
Stacking Fault Tetrahedra ◽  
Body Potential

ABSTRACTPrimary radiation damage in displacement cascades in metals has been studied extensively by atomistic simulation during the last decade. The variety of defect types observed in cascade simulation is not entirely consistent with experimental data. For example, experiments on copper show a very effective production of stacking fault tetrahedra (SFTs) but this was not observed systematically in cascade simulation. To clarify this and related issues, extensive simulation of displacement cascades in copper have been performed using two different interatomic potentials, a short-range many-body potential and a long-range pair potential. We have studied the damage created by primary knock-on-atoms of energy up to 20keV, i.e. below the energy range for formation of subcascades, at temperatures 100 and 600K. Special attention was paid to cascade statistics and the accuracy of simulation in the collision stage. The former required many simulations for each temperature whereas the latter involved a modification of the simulation method. The results on variety of clusters observed, e.g. SFTs, glissile and sessile interstitial clusters, and faulted and perfect interstitial dislocation loops, lead to conclusions on the effect of the potentials and the significant variation of the number of Frenkel pairs and clustering effects produced in different cascades under the same conditions.

Molecular dynamics simulation of manipulation of metallic nanoclusters on stepped surfaces

Open Physics ◽  
2011 ◽  
Vol 9 (2) ◽  
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.

Iron-Copper-Nickel Many-Body Potential Consistent With Thermodynamics

2009 ◽  
Author(s):  
Giovanni Bonny ◽  
Roberto C. Pasianot ◽  
Nicolas Castin ◽  
Dmitry Terentyev ◽  
Lorenzo Malerba
Keyword(s):  
Large Scale ◽  
Kinetic Monte Carlo ◽  
Atomistic Simulations ◽  
Model Alloy ◽  
Precipitate Size ◽  
Many Body ◽  
Cu Alloy ◽  
Kinetic Monte Carlo Simulations ◽  
Body Potential ◽  
First Time

The Fe-Cu-Ni ternary alloy is of interest for nuclear applications because Cu and Ni are considered to have major effects on the embrittlement under irradiation of reactor pressure vessel steels. To improve our understanding on this phenomenon, large scale atomistic simulations in this model alloy are desirable. For this purpose we develop a ternary Fe-Cu-Ni many-body potential consistent with thermodynamics is developed for the first time. The potential was validated using molecular static and atomistic kinetic Monte Carlo simulations and a qualitative agreement with experiments was established. In particular, Cu precipitates were found to be enriched by Ni on the precipitate surface. Also, the effects diluting the Fe-Cu alloy by Ni on mean precipitate size and density showed similar trends as observed in experiments; i.e. no effect of Ni on the mean precipitate size and an increase in the maximum precipitate density due to the addition of Ni. In absolute terms, agreement with experiment is poor due to the limited box size used in the simulations, as correspondingly discussed.

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