Sliding and decohesion of Σ3〈111〉 grain boundary in tungsten: Monte Carlo simulations with many-body <i>ab initio</i> potentials

Dorfman, Simon; Mundim, Kleber C.; Liubich, Vlad; Fuks, David

doi:10.1063/1.1378335

Cited by 6 publications

(4 citation statements)

References 43 publications

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“…The effective interatomic potentials V WB (r) were calculated with the recursion formula (see Ref. 23). Finally, the potentials obtained were applied in GSA simulations aimed to study decohesion of the Σ 3 (111) GB in tungsten with and without boron atom as an additive.…”

Section: Modeling Of the Decohesion Process In W Gb With Bmentioning

confidence: 99%

Decohesion of Σ₃(111) Grain Boundary in Tungsten with Boron Interstitial

2003

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We present the results of atomistic simulations of the decohesion process of the Σ3(111) GB with boron additives. On the basis of the generalized simulated annealing formalism we demonstrate that accounting for angle-dependent three-body interactions leads to the formation of a minimum in the energy profile in the decohesion process and to the enhancement of the boron-induced interatomic interaction across the GB. Our study of the detailed atomic configuration of the GB predicts the effect of the "grain boundary separation" that is induced by the interstitial impurity. The interatomic potentials used in these simulations were obtained from ab initio total energy calculations on the basis of a recursion procedure.

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Section: Modeling Of the Decohesion Process In W Gb With Bmentioning

confidence: 99%

Decohesion of Σ₃(111) Grain Boundary in Tungsten with Boron Interstitial

2003

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“…In our article 14, we presented the results of a nonempirical study of the properties of the Σ 3 (111) GB in tungsten. The scheme to extract the pairwise and three‐body interatomic potentials from ab initio calculations was realized for W. The obtained potentials were subsequently used in atomistic Monte Carlo (MC) simulations 15.…”

Section: Introductionmentioning

confidence: 99%

“…Nonempirical many‐body interatomic potentials are employed in the simulations. These potentials were extracted from ab initio calculation data by a recursion procedure 14. This procedure, with some modifications, was developed in Ref.…”

Section: Introductionmentioning

confidence: 99%

“…In extension of our simulations 14, a three‐body potential for W, which is constructed within a recursion procedure from ab initio calculated data, is employed in our article in the study of the sliding of the Σ 3 (111) GB of tungsten with the boron impurity. The many‐body potential is the potential that incorporates directional bonding in contrast with central force many‐body potentials such as embedded atom potentials.…”

Section: Introductionmentioning

confidence: 99%

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Influence of many‐body interactions on resistance of a grain boundary with respect to a sliding shift

Dorfman

Fuks

Malbouisson

et al. 2002

Int J of Quantum Chemistry

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ABSTRACT:We performed nonempirical simulations of the properties of the tungsten ⌺ 3 (111) grain boundary (GB) with a boron atom and demonstrate the influence of many-body interactions on the resistance of the GB with respect to sliding. We also studied the propagation of relaxations in the vicinity of the GB. The many-body interatomic potentials (IP) used in these simulations were obtained with the recursion procedure from ab initio total energy calculations. At each step of the slip process, the equilibrium positions of the atoms near GB were calculated with the generalized simulated annealing technique. It was demonstrated how the sliding shift influences the penetration of the elastic field inside the grain.

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