schmidt changes

[lectures/latex.git] / posic / publications / sic_prec_merge.tex

diff --git a/posic/publications/sic_prec_merge.tex b/posic/publications/sic_prec_merge.tex
index f0b85a2..c9fe3f5 100644 (file)
--- a/posic/publications/sic_prec_merge.tex
+++ b/posic/publications/sic_prec_merge.tex
@@ -40,7 +40,7 @@ Atomistic simulations on the silicon carbide precipitation in bulk silicon emplo
 The calculations aim at a comprehensive, microscopic understanding of the precipitation mechanism in the context of controversial discussions in the literature.
 %
 For the quantum-mechanical treatment, basic processes assumed in the precipitation process are calculated in feasible systems of small size.
 The calculations aim at a comprehensive, microscopic understanding of the precipitation mechanism in the context of controversial discussions in the literature.
 %
 For the quantum-mechanical treatment, basic processes assumed in the precipitation process are calculated in feasible systems of small size.

-The migration mechanism of a carbon \hkl<1 0 0> interstitial and silicon \hkl<1 1 0> self-interstitial in otherwise defect-free silicon using density functional theory calculations are investigated.
+The migration mechanism of a carbon \hkl<1 0 0> interstitial and silicon \hkl<1 1 0> self-interstitial in otherwise defect-free silicon are investigated using density functional theory calculations.

 The influence of a nearby vacancy, another carbon interstitial and a substitutional defect as well as a silicon self-interstitial has been investigated systematically.
 Interactions of various combinations of defects have been characterized including a couple of selected migration pathways within these configurations.
 Almost all of the investigated pairs of defects tend to agglomerate allowing for a reduction in strain.
 The influence of a nearby vacancy, another carbon interstitial and a substitutional defect as well as a silicon self-interstitial has been investigated systematically.
 Interactions of various combinations of defects have been characterized including a couple of selected migration pathways within these configurations.
 Almost all of the investigated pairs of defects tend to agglomerate allowing for a reduction in strain.


@@ -49,11 +49,13 @@ In contrast, substitutional carbon occurs in all probability.
 A long range capture radius has been observed for pairs of interstitial carbon as well as interstitial carbon and vacancies.
 A rather small capture radius is predicted for substitutional carbon and silicon self-interstitials.
 %
 A long range capture radius has been observed for pairs of interstitial carbon as well as interstitial carbon and vacancies.
 A rather small capture radius is predicted for substitutional carbon and silicon self-interstitials.
 %

-We derive conclusions on the precipitation mechanism of silicon carbide in bulk silicon and discuss conformability to experimental findings.
+%We derive conclusions on the precipitation mechanism of silicon carbide in bulk silicon and discuss conformability to experimental findings.
+Initial assumptions regarding the precipitation mechanism of silicon carbide in bulk silicon are established and conformability to experimental findings is discussed.

 %
 Furthermore, results of the accurate first-principles calculations on defects and carbon diffusion in silicon are compared to results of classical potential simulations revealing significant limitations of the latter method.
 An approach to work around this problem is proposed.
 %
 Furthermore, results of the accurate first-principles calculations on defects and carbon diffusion in silicon are compared to results of classical potential simulations revealing significant limitations of the latter method.
 An approach to work around this problem is proposed.

-Finally, results of the classical potential molecular dynamics simulations of large systems are discussed, which allow to draw further conclusions on the precipitation mechanism of silicon carbide in silicon.
+Finally, results of the classical potential molecular dynamics simulations of large systems are examined, which reinforce previous assumptions and give further insight into basic processes involved in the silicon carbide transition.
+%Finally, results of the classical potential molecular dynamics simulations of large systems are discussed, which allow to draw further conclusions on the precipitation mechanism of silicon carbide in silicon.

 \end{abstract}
 
 \keywords{point defects, migration, interstitials, first-principles calculations, classical potentials, molecular dynamics, silicon carbide, ion implantation}
 \end{abstract}
 
 \keywords{point defects, migration, interstitials, first-principles calculations, classical potentials, molecular dynamics, silicon carbide, ion implantation}


@@ -98,7 +100,7 @@ It will likewise offer perspectives for processes that rely upon prevention of p
 Atomistic simulations offer a powerful tool to study materials on a microscopic level providing detailed insight not accessible by experiment.
 %
 A lot of theoretical work has been done on intrinsic point defects in Si\cite{bar-yam84,bar-yam84_2,car84,batra87,bloechl93,tang97,leung99,colombo02,goedecker02,al-mushadani03,hobler05,sahli05,posselt08,ma10}, threshold displacement energies in Si\cite{mazzarolo01,holmstroem08} important in ion implantation, C defects and defect reactions in Si\cite{tersoff90,dal_pino93,capaz94,burnard93,leary97,capaz98,zhu98,mattoni2002,park02,jones04}, the SiC/Si interface\cite{chirita97,kitabatake93,cicero02,pizzagalli03} and defects in SiC\cite{bockstedte03,rauls03a,gao04,posselt06,gao07}.
 Atomistic simulations offer a powerful tool to study materials on a microscopic level providing detailed insight not accessible by experiment.
 %
 A lot of theoretical work has been done on intrinsic point defects in Si\cite{bar-yam84,bar-yam84_2,car84,batra87,bloechl93,tang97,leung99,colombo02,goedecker02,al-mushadani03,hobler05,sahli05,posselt08,ma10}, threshold displacement energies in Si\cite{mazzarolo01,holmstroem08} important in ion implantation, C defects and defect reactions in Si\cite{tersoff90,dal_pino93,capaz94,burnard93,leary97,capaz98,zhu98,mattoni2002,park02,jones04}, the SiC/Si interface\cite{chirita97,kitabatake93,cicero02,pizzagalli03} and defects in SiC\cite{bockstedte03,rauls03a,gao04,posselt06,gao07}.

-However, none of the mentioned studies consistently investigates entirely the relevant defect structures and reactions concentrated on the specific problem of 3C-SiC formation in C implanted Si.
+However, none of the mentioned studies comprehenisvely investigates all the relevant defect structures and reactions concentrated on the specific problem of 3C-SiC formation in C implanted Si.

 % but mattoni2002 actually did a lot. maybe this should be mentioned!^M
 In fact, in a combined analytical potential molecular dynamics and ab initio study\cite{mattoni2002} the interaction of substitutional C with Si self-interstitials and C interstitials is evaluated.
 However, investigations are, first of all, restricted to interaction chains along the \hkl[1 1 0] and \hkl[-1 1 0] direction, secondly lacking combinations of C interstitials and, finally, not considering migration barriers providing further information on the probability of defect agglomeration.
 % but mattoni2002 actually did a lot. maybe this should be mentioned!^M
 In fact, in a combined analytical potential molecular dynamics and ab initio study\cite{mattoni2002} the interaction of substitutional C with Si self-interstitials and C interstitials is evaluated.
 However, investigations are, first of all, restricted to interaction chains along the \hkl[1 1 0] and \hkl[-1 1 0] direction, secondly lacking combinations of C interstitials and, finally, not considering migration barriers providing further information on the probability of defect agglomeration.