Low-energy oxygen bombardment of silicon by MD simulations making use of a reactive force field

Philipp, Patrick; Briquet, Ludovic; Wirtz, Tom; Kieffer, John

doi:10.1016/j.nimb.2010.12.059

Cited by 10 publications

(10 citation statements)

References 36 publications

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“…Many other potentials have been proposed for SiO 2 /Si systems, [20][21][22][23] as well as a very recent one developed by Philipp and collaborators. 24 As far as we know, no potential provides an exact description of this interface and of its kinetics of formation. We have selected the Stillinger-Weber (SW) form for continuity with our previous works but also because it avoid artifacts, such as those observed in Tersoff-like potential, due to a short cutoff radius, artifacts that may introduce energy discontinuity during atomic diffusion.…”

Section: Simulation Detailsmentioning

confidence: 99%

First stages of silicon oxidation with the activation relaxation technique

2012

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International audienceUsing the ART NOUVEAU method, we study the initial stages of silicon oxide formation. After validating the method's parameters with the characterization of point defects diffusion mechanisms in pure Stillinger-Weber silicon, which allows us to recover some known results and to detail vacancy and self-interstitial diffusion paths, the method is applied onto a system composed of an oxygen layer deposited on a silicon substrate. We observe the oxygen atoms as they move rapidly into the substrate. From these ART NOUVEAU simulations, we extract the energy barriers of elementary mechanisms involving oxygen atoms and leading to the formation of an amorphouslike silicon oxide. We show that the kinetics of formation can be understood in terms of the energy barriers between various coordination environments

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Section: Simulation Detailsmentioning

confidence: 99%

First stages of silicon oxidation with the activation relaxation technique

2012

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“…A more detailed description of the original force field can be found in the study of Huang and Kieffer . Modifications to that potential as well as the optimisation of Si–O parameters are described in the study of Philipp et al …”

Section: Computational Set‐up/details and Experimental Detailsmentioning

confidence: 99%

Mechanisms of silicon sputtering and cluster formation explained by atomic level simulations

Barry¹,

Philipp²,

Wirtz³

et al. 2014

J. Mass Spectrom.

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In low-energy secondary ion MS, collision cascades result in rare sputter events or unfavourably low sputter yields. To better identify the origin of emission products generated by low-energy ion impacts, we carried out molecular dynamics simulations of the underlying collision cascades, using a reactive force field that accounts for the dynamic breaking and forming of bonds. A detailed explanation of the cluster formation and ejection processes for atomic oxygen and also atomic silicon bombardment of Si (100) is given for comparison.

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“…A more detailed description of the original force field can be found in [14] . Modifications to that potential as well as the optimisation of Si -O parameters are described in reference [20] . MD simulations of amorphous Si and Si(100) surfaces have been carried out for impact energies of 250 eV and 500 eV and an incidence angle equal to 60 .…”

Section: Modelmentioning

confidence: 99%

Sputtering of silicon by low‐energy oxygen bombardment studied by MD simulations

Philipp¹,

Wirtz²,

Kieffer

2012

Surface & Interface Analysis

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In the field of secondary ion mass spectrometry, ion-matter interactions have been largely investigated by numerical simulations. For molecular dynamics simulations related to inorganic samples, mostly classical force fields assuming stable bonding structure have been used. In this paper, we will use a reactive force field capable of simulating the breaking and formation of chemical bonds. Important features of this force field for simulating systems that undergo significant structural reorganisation are (i) the ability to account for the redistribution of electron density upon ionization, formation, or breaking of bonds, through a charge transfer term, and (ii) the fact that the angular constraints dynamically adjust when a change in the coordination number of an atom occurs. In this work, we present results obtained for the simulation of low-energy oxygen bombardment of crystalline and amorphous silicon. Information on variation of sputtering yields, energy, and angular distributions as well as the emission of clusters are studied. Compared to normal force fields, ion-matter interactions as well as the sputtering of matter should be described more accurately, especially when using reactive primary ions (oxygen or cesium) at low impact energies.

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Low-energy oxygen bombardment of silicon by MD simulations making use of a reactive force field

Cited by 10 publications

References 36 publications

First stages of silicon oxidation with the activation relaxation technique

First stages of silicon oxidation with the activation relaxation technique

Mechanisms of silicon sputtering and cluster formation explained by atomic level simulations

Sputtering of silicon by low‐energy oxygen bombardment studied by MD simulations

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