Energetics of formation and migration of self-interstitials and self-interstitial clusters in α-iron

Wirth, Brian D.; Odette, G.R.; Maroudas, Dimitrios; Lucas, G.E.

doi:10.1016/s0022-3115(96)00736-2

Cited by 162 publications

(94 citation statements)

References 10 publications

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“…This observation is di®erent from the established results in Ref. 99. Three major mechanisms have been obtained for -iron: single and diinterstitials in fully three-dimensional motion, 3 to 5 SIA clusters in mixed one-dimensional and threedimensional motion, and SIA clusters of larger size in preferentially one-dimensional motion along h111i directions.…”

Section: P Chui Et Alcontrasting

confidence: 86%

“…Based on the variation of the migration energy with the interstitial cluster size, power-law expressions of the prefactor and the migration energy of Arrhenius plots have been extrapolated for a larger cluster size. A more detailed exposition of the mechanisms of self-interstitials of -Fe has been given by Wirth and coworkers, 99 who have calculated the stability conguration of -iron by using the FS potential 40 modi¯ed by Calder and Bacon. 100 They have found that the most stable self-interstitial of -iron is the h110i dumbbell, followed by the h111i dumbbell and h111i crowdion.…”

Section: P Chui Et Almentioning

confidence: 99%

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Molecular Dynamics Simulation of Iron — A Review

Chui

Liu

et al. 2015

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Molecular dynamics (MD) is a technique of atomistic simulation which has facilitated scienti¯c discovery of interactions among particles since its advent in the late 1950s. Its merit lies in incorporating statistical mechanics to allow for examination of varying atomic con¯gurations at nite temperatures. Its contributions to materials science from modeling pure metal properties to designing nanowires is also remarkable. This review paper focuses on the progress of MD in understanding the behavior of iron -in pure metal form, in alloys, and in composite nanomaterials. It also discusses the interatomic potentials and the integration algorithms used for simulating iron in the literature. Furthermore, it reveals the current progress of MD in simulating iron by exhibiting some results in the literature. Finally, the review paper brie°y mentions the development of the hardware and software tools for such large-scale computations.

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Section: P Chui Et Alcontrasting

confidence: 86%

Section: P Chui Et Almentioning

confidence: 99%

Molecular Dynamics Simulation of Iron — A Review

Chui

Liu

et al. 2015

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“…Although SIA formation energies are much larger than typical thermal energies, they form in abundance during collision cascades induced by impinging energetic particles. SIAs in metals are typically very mobile (i.e., their migration barriers are relatively small) and hence play an important role in controlling the rates of many microstructural processes in such applications, in particular the phenomenon of void swelling.Since SIA properties and mobilities are very difficult to determine experimentally, one often employs computer simulations [3,4,5,6]. For example, simulations of body centered cubic (bcc) iron (and several other bcc metals), have shown that SIAs preferentially lie along 110 orientations but rotate into 111 -directions, where they can migrate easily using the crowdion configuration as transition state.…”

mentioning

confidence: 99%

Strongly non-Arrhenius self-interstitial diffusion in vanadium

et al. 2004

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We study diffusion of self-interstitial atoms (SIAs) in vanadium via molecular dynamics simulations. The 111 -split interstitials are observed to diffuse one-dimensionally at low temperature, but rotate into other 111 directions as the temperature is increased. The SIA diffusion is highly non-Arrhenius. At T < 600 K, this behavior arises from temperature-dependent correlations. At T > 600 K, the Arrhenius expression for thermally activated diffusion breaks down when the migration barriers become small compared to the thermal energy. This leads to Arrhenius diffusion kinetics at low T and diffusivity proportional to temperature at high T . The creation and migration of self-interstitial atoms (SIAs) are critical for microstructural evolution of materials in a variety of situations, such as in the high energy radiation environment of nuclear reactors [1] and in ion implantation [2]. Although SIA formation energies are much larger than typical thermal energies, they form in abundance during collision cascades induced by impinging energetic particles. SIAs in metals are typically very mobile (i.e., their migration barriers are relatively small) and hence play an important role in controlling the rates of many microstructural processes in such applications, in particular the phenomenon of void swelling.Since SIA properties and mobilities are very difficult to determine experimentally, one often employs computer simulations [3,4,5,6]. For example, simulations of body centered cubic (bcc) iron (and several other bcc metals), have shown that SIAs preferentially lie along 110 orientations but rotate into 111 -directions, where they can migrate easily using the crowdion configuration as transition state. Other simulations have suggested that SIA migration in vanadium is very similar to that in Fe [7,8,9,10]. However, these empirical interatomic potential-based simulations are not consistent with recent first principles calculations that clearly show that the lowest energy SIA configuration in V is a 111 -split interstitial, rather than the 110 -split configuration found in Fe [11]. Interestingly, the first principles calculations also revealed that the 111 -oriented SIA migration energy is extraordinarily small (≤ 0.01eV), which explains the experimental observation of diffusion down to 4 K [12]. SIA migration in Fe and V must therefore differ in their microscopic mechanisms.We perform a series of molecular dynamics (MD) sim- † current address: Department of Physics, Ewha Womans University, Seoul 120-750, Korea.ulation of SIA migration in V using an improved interatomic potential for V [13] (refit to experimental and first principles data [11] to reproduce the stable interstitial configuration) to address this discrepancy. In particular, we examine SIA diffusion as a function of temperature to determine the SIA migration mechanisms. We find that while SIA migration in V is similar to that in bcc Fe in many respects, its temperature dependence is highly unusual, exhibiting strongly non-Arrhenius behavior and correlation ef...

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“…Since that time, numerous groups have utilized MD simulations to study the physics of primary defect production in high-energy displacement cascades [2][3][4][5][6] and atomic diffusion mechanisms [7][8][9] important to understanding radiation damage. A brief, introductory description of molecular dynamics simulation will be provided here.…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%