checkin for sync to d81

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

diff --git a/posic/publications/sic_prec.tex b/posic/publications/sic_prec.tex
index d80e7a1..840ff9c 100644 (file)
--- a/posic/publications/sic_prec.tex
+++ b/posic/publications/sic_prec.tex
@@ -191,10 +191,13 @@ Obviously the EA potential properly describes the relative energies of formation
 Combined structures of C$_{\text{s}}$ and Si$_{\text{i}}$ T are energetically less favorable than the ground state C$_{\text{i}}$ \hkl<1 0 0> DB configuration.
 With increasing separation distance the energies of formation decrease.
 However, even for non-interacting defects, the energy of formation, which is then given by the sum of the formation energies of the separated defects (\unit[4.15]{eV}) is still higher than that of the C$_{\text{i}}$ \hkl<1 0 0> DB.
 Combined structures of C$_{\text{s}}$ and Si$_{\text{i}}$ T are energetically less favorable than the ground state C$_{\text{i}}$ \hkl<1 0 0> DB configuration.
 With increasing separation distance the energies of formation decrease.
 However, even for non-interacting defects, the energy of formation, which is then given by the sum of the formation energies of the separated defects (\unit[4.15]{eV}) is still higher than that of the C$_{\text{i}}$ \hkl<1 0 0> DB.

-Unexpectedly, the structure of a Si$_{\text{i}}$ \hkl<1 1 0> DB and a neighbored C$_{\text{s}}$, which is the most favored configuration of C$_{\text{s}}$ and Si$_{\text{i}}$ according to quantum-mechanical calculations\cite{zirkelbach11a}, likewise constitutes an energetically favorable configuration within the EA description, which is even preferred over the two least separated configurations of C$_{\text{s}}$ and Si$_{\text{i}}$ T.
+Unexpectedly, the structure of a Si$_{\text{i}}$ \hkl<1 1 0> DB and a neighbored C$_{\text{s}}$, which is the most favored configuration of a C$_{\text{s}}$ and Si$_{\text{i}}$ DB according to quantum-mechanical calculations\cite{zirkelbach11a}, likewise constitutes an energetically favorable configuration within the EA description, which is even preferred over the two least separated configurations of C$_{\text{s}}$ and Si$_{\text{i}}$ T.

 This is attributed to an effective reduction in strain enabled by the respective combination.
 Quantum-mechanical results reveal a more favorable energy of fomation for the C$_{\text{s}}$ and Si$_{\text{i}}$ T (a) configuration.
 However, this configuration is unstable involving a structural transition into the C$_{\text{i}}$ \hkl<1 1 0> interstitial, thus, not maintaining the tetrahedral Si nor the substitutional C defect.
 This is attributed to an effective reduction in strain enabled by the respective combination.
 Quantum-mechanical results reveal a more favorable energy of fomation for the C$_{\text{s}}$ and Si$_{\text{i}}$ T (a) configuration.
 However, this configuration is unstable involving a structural transition into the C$_{\text{i}}$ \hkl<1 1 0> interstitial, thus, not maintaining the tetrahedral Si nor the substitutional C defect.

+
+Thus, the underestimated energy of formation of C$_{\text{s}}$ within the EA calculation does not pose a serious limitation in the present context.
+Since C is introduced into a perfect Si crystal and the number of particles is conserved in simulation, the creation of C$_{\text{s}}$ is accompanied by the creation of Si$_{\text{i}}$, which is energetically less favorable than the ground state, i.e. the C$_{\text{i}}$ \hkl<1 0 0> DB configuration, for both, the EA and ab initio treatment.

 In either case, no configuration more favorable than the C$_{\text{i}}$ \hkl<1 0 0> DB has been found.
 Thus, a proper description with respect to the relative energies of formation is assumed for the EA potential.
 
 In either case, no configuration more favorable than the C$_{\text{i}}$ \hkl<1 0 0> DB has been found.
 Thus, a proper description with respect to the relative energies of formation is assumed for the EA potential.
 


@@ -276,7 +279,10 @@ Thus, time scales to observe long-term evolution are not accessible by tradition
 New accelerated methods have been developed to bypass the time scale problem retaining proper thermodynamic sampling\cite{voter97,voter97_2,voter98,sorensen2000,wu99}.
 
 However, the applied potential comes up with an additional limitation, as previously mentioned in the introduction.
 New accelerated methods have been developed to bypass the time scale problem retaining proper thermodynamic sampling\cite{voter97,voter97_2,voter98,sorensen2000,wu99}.
 
 However, the applied potential comes up with an additional limitation, as previously mentioned in the introduction.

-The cut-off function of the short range potential limits the interaction to nearest neighbors, which results in overestimated and unphysical high forces between neighbored atoms.
+%The cut-off function of the short range potential limits the interaction to nearest neighbors, which results in overestimated and unphysical high forces between neighbored atoms.
+The cut-off function of the short range potential limits the interaction to nearest neighbors.
+Since the total binding energy is, thus, accommodated within this short distance, which according to the universal energy relation would usually correspond to a much larger distance, unphysical high forces between two neighbored atoms arise.
+While cohesive and formational energies are often well described, these effects increase for non-equilibrium structures and dynamics.

 This behavior, as observed and discussed for the Tersoff potential\cite{tang95,mattoni2007}, is supported by the overestimated activation energies necessary for C diffusion as investigated in section \ref{subsection:cmob}.
 Indeed, it is not only the strong, hard to break C-C bond inhibiting C diffusion and further rearrangements in the case of the high C concentration simulations.
 This is also true for the low concentration simulations dominated by the occurrence of C$_{\text{i}}$ \hkl<1 0 0> DBs spread over the whole simulation volume, which are unable to agglomerate due to the high migration barrier.
 This behavior, as observed and discussed for the Tersoff potential\cite{tang95,mattoni2007}, is supported by the overestimated activation energies necessary for C diffusion as investigated in section \ref{subsection:cmob}.
 Indeed, it is not only the strong, hard to break C-C bond inhibiting C diffusion and further rearrangements in the case of the high C concentration simulations.
 This is also true for the low concentration simulations dominated by the occurrence of C$_{\text{i}}$ \hkl<1 0 0> DBs spread over the whole simulation volume, which are unable to agglomerate due to the high migration barrier.