Development of an interatomic potential for phosphorus impurities in  -iron

Ackland, Graeme J.; Mendelev, Mikhail I.; Srolovitz, David J.; Han, Seungwu; Barashev, A. V.

doi:10.1088/0953-8984/16/27/003

Cited by 563 publications

(438 citation statements)

References 37 publications

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“…In this study, recoil cascades with PKA energy up to 100 keV were simulated with the MD code PARCAS, 16 using three different interatomic potentials: One developed by Ackland, Mendelev, and Srolovitz et al (here denoted AMS), 17 one from Dudarev and Derlet with short range potential fit by Björkas and Nordlund (DD-BN), 15,18 and one developed by Müller, Erhart, and Albe with short range part by Björkas and Nordlund (MEA-BN). 15,19 The largest simulation boxes were of size 150 × 150 × 150a 0 , where a 0 is the lattice parameter for Fe, and the temperature of the border regions was controlled to 300 K. No electronic stopping was applied and periodic boundary conditions were used.…”

Section: MD Simulations Of Collision Cascades In Fementioning

confidence: 99%

Influence of the picosecond defect distribution on damage accumulation in irradiatedα-Fe

2012

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The importance of the defect distribution produced in the first few picoseconds of a collision cascade on long-term damage evolution is studied with molecular dynamics and kinetic Monte Carlo (KMC) methods. Three different interatomic potentials are used to obtain the primary damage produced by energetic recoils in α-Fe. Contrary to previous results, a dependence of cluster-size distribution with recoil energy is obtained. Moreover, large variations in this distribution are observed depending on the interatomic potential. Using the results for 50 keV collision cascades, damage accumulation is modeled with KMC. The accumulation rate of damage visible under transmission electron microscopy predicted by KMC depends significantly on the database used for cascade damage and, therefore, on the interatomic potential. Based on these results, we show that the comparison of cluster-size distributions with experiments can be used to test the reliability of interatomic potentials.

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Section: MD Simulations Of Collision Cascades In Fementioning

confidence: 99%

Influence of the picosecond defect distribution on damage accumulation in irradiatedα-Fe

2012

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“…10 The Ackland et al 11 embedded atom potential was used for Fe-Fe interactions. The Juslin and Nordlund pair potential 12 was used for Fe-He and the Beck 13 pair potential for He-He.…”

Section: Methodsmentioning

confidence: 99%

Molecular dynamics and object kinetic Monte Carlo study of radiation-induced motion of voids and He bubbles in bcc iron

Galloway

Ackland

2013

Phys. Rev. B

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We show that voids adjacent to radiation damage cascades can be moved in their entirety by several lattice spacings. This is done using molecular dynamics cascade simulations in iron at energies of 1-5 keV. An equation describing this process is added to an an object kinetic Monte Carlo (OKMC) code to allow study of the mechanism at longer time scales. The mechanism produces an enhancement of void diffusion by two orders of magnitude from 1 × 10 −22 cm 2 /s to 3 × 10 −20 cm 2 /s. Repeating the study on He bubbles shows that the movement is damped by the presence of helium in the void.

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“…The interactions between atoms were modeled using the Ackland EAM potential for ␣-Fe containing P. 22 This is a many-body potential designed to take into account defect structures commonly found in collision cascades. It is a single potential that considers Fe and P atoms together, in contrast to the older Ackland Fe 23 and Morse Fe-P and P-P pairwise potentials 24 used in previous studies.…”

Section: Methodsmentioning

confidence: 99%

Diffusion dynamics of defects in Fe and Fe-P systems

2005

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The dimer method with the Ackland EAM potential has been used to determine the diffusion mechanisms of isolated defects in the bulk of ␣-Fe. Three defect systems were studied, an isolated vacancy, a P-vacancy complex and a P interstitial defect. Using an event table consisting of the transitions found using the dimer method, the kinetic Monte Carlo method has been used to simulate the diffusion of these defects. Periodic boundary conditions were used to simulate Fe crystals with finite concentrations of P atoms between 0.006 at. % and 0.038 at. %. At lower temperatures of around 350 K, substitutional P atoms in Fe act as centers of attraction for vacancy defects, such that the defect moves as a P-vacancy complex for most of the time. However, as the temperature is increased, the phosphorus atom and the vacancy spend greater amounts of time dissociated. We found that P interstitial defects can also diffuse through the lattice. Diffusion constants have been calculated for these systems at various temperatures and P concentrations. These showed that an Fe-P dumbbell is the most mobile of these defect systems and a P-vacancy complex the least mobile. For the isolated vacancy and P interstitial defect systems, the diffusion constant was found to satisfy the Arrhenius relation; the P-vacancy complex, however, showed a deviation from this relation.

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Development of an interatomic potential for phosphorus impurities in -iron

Cited by 563 publications

References 37 publications

Influence of the picosecond defect distribution on damage accumulation in irradiatedα-Fe

Influence of the picosecond defect distribution on damage accumulation in irradiatedα-Fe

Molecular dynamics and object kinetic Monte Carlo study of radiation-induced motion of voids and He bubbles in bcc iron

Diffusion dynamics of defects in Fe and Fe-P systems

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