From bf5c410802c94887cf7e49fad9ad06e450ad8069 Mon Sep 17 00:00:00 2001 From: hackbard Date: Wed, 20 Feb 2008 22:44:29 +0100 Subject: [PATCH] first fixes to dpg talk --- posic/figs/sic_prec_seq_02.fig | 28 +-- posic/figs/sic_prec_seq_03.fig | 46 ++-- posic/figs/unit_cell.fig | 2 +- posic/plot/sic_pc.gpi | 2 +- posic/talks/dpg_2008.tex | 417 +++++++-------------------------- 5 files changed, 136 insertions(+), 359 deletions(-) diff --git a/posic/figs/sic_prec_seq_02.fig b/posic/figs/sic_prec_seq_02.fig index 859e23c..3f8710a 100644 --- a/posic/figs/sic_prec_seq_02.fig +++ b/posic/figs/sic_prec_seq_02.fig @@ -155,10 +155,10 @@ Single 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 9000 7965 101 101 9000 7965 9101 7965 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 1800 6930 101 101 1800 6930 1901 6930 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 2700 6930 101 101 2700 6930 2801 6930 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 3600 6930 101 101 3600 6930 3701 6930 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 5400 6930 101 101 5400 6930 5501 6930 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 6300 6930 101 101 6300 6930 6401 6930 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 7200 6930 101 101 7200 6930 7301 6930 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 3600 6930 101 101 3600 6930 3701 6930 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 5400 6930 101 101 5400 6930 5501 6930 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 6300 6930 101 101 6300 6930 6401 6930 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 7200 6930 101 101 7200 6930 7301 6930 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 8100 6930 101 101 8100 6930 8201 6930 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 9000 6930 101 101 9000 6930 9101 6930 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 1800 4905 101 101 1800 4905 1901 4905 @@ -167,7 +167,7 @@ Single 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 9000 4905 101 101 9000 4905 9101 4905 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 1800 5895 101 101 1800 5895 1901 5895 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 2700 5895 101 101 2700 5895 2801 5895 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 3600 5895 101 101 3600 5895 3701 5895 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 3600 5895 101 101 3600 5895 3701 5895 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 8100 5895 101 101 8100 5895 8201 5895 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 9000 5895 101 101 9000 5895 9101 5895 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 1800 3870 101 101 1800 3870 1901 3870 @@ -213,14 +213,14 @@ Single 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 9000 1800 101 101 9000 1800 9101 1800 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 2115 2520 101 101 2115 2520 2216 2520 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 3015 2520 101 101 3015 2520 3116 2520 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 5715 2520 101 101 5715 2520 5816 2520 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 6615 2520 101 101 6615 2520 6716 2520 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 7515 2520 101 101 7515 2520 7616 2520 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 5715 2520 101 101 5715 2520 5816 2520 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 6615 2520 101 101 6615 2520 6716 2520 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 7515 2520 101 101 7515 2520 7616 2520 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 8415 2520 101 101 8415 2520 8516 2520 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 9315 2520 101 101 9315 2520 9416 2520 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 2115 3555 101 101 2115 3555 2216 3555 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 3015 3555 101 101 3015 3555 3116 3555 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 7515 3555 101 101 7515 3555 7616 3555 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 7515 3555 101 101 7515 3555 7616 3555 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 8415 3555 101 101 8415 3555 8516 3555 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 9315 3555 101 101 9315 3555 9416 3555 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 2115 4590 101 101 2115 4590 2216 4590 @@ -229,7 +229,7 @@ Single 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 9315 4590 101 101 9315 4590 9416 4590 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 2115 5580 101 101 2115 5580 2216 5580 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 3015 5580 101 101 3015 5580 3116 5580 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 7515 5580 101 101 7515 5580 7616 5580 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 7515 5580 101 101 7515 5580 7616 5580 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 8415 5580 101 101 8415 5580 8516 5580 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 9315 5580 101 101 9315 5580 9416 5580 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 2115 6615 101 101 2115 6615 2216 6615 @@ -255,9 +255,9 @@ Single 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 8325 8685 101 101 8325 8685 8426 8685 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 9225 8685 101 101 9225 8685 9326 8685 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 2700 2880 101 101 2700 2880 2801 2880 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 7515 4590 101 101 7515 4590 7616 4590 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 4860 2520 101 101 4860 2520 4961 2520 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 3915 2520 101 101 3915 2520 4016 2520 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 7515 4590 101 101 7515 4590 7616 4590 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 4860 2520 101 101 4860 2520 4961 2520 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 3915 2520 101 101 3915 2520 4016 2520 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 4680 3555 101 101 4680 3555 4781 3555 1 3 0 1 4 4 50 -1 20 0.000 1 0.0000 4950 3555 101 101 4950 3555 5051 3555 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 4455 6975 101 101 4455 6975 4556 6975 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 4455 6975 101 101 4455 6975 4556 6975 diff --git a/posic/figs/sic_prec_seq_03.fig b/posic/figs/sic_prec_seq_03.fig index 9f755e3..8356c34 100644 --- a/posic/figs/sic_prec_seq_03.fig +++ b/posic/figs/sic_prec_seq_03.fig @@ -208,7 +208,6 @@ Single 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 4455 720 101 101 4455 720 4556 720 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 5355 720 101 101 5355 720 5456 720 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 6255 720 101 101 6255 720 6356 720 -1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 7155 720 101 101 7155 720 7256 720 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 8055 720 101 101 8055 720 8156 720 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 8955 720 101 101 8955 720 9056 720 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 2070 405 101 101 2070 405 2171 405 @@ -230,7 +229,6 @@ Single 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 2700 1800 101 101 2700 1800 2801 1800 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 4500 1800 101 101 4500 1800 4601 1800 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 5400 1800 101 101 5400 1800 5501 1800 -1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 7200 1800 101 101 7200 1800 7301 1800 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 9000 1800 101 101 9000 1800 9101 1800 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 2115 2520 101 101 2115 2520 2216 2520 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 3015 2520 101 101 3015 2520 3116 2520 @@ -270,25 +268,39 @@ Single 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 7920 1800 101 101 7920 1800 8021 1800 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 4635 1485 101 101 4635 1485 4736 1485 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 1935 3555 101 101 1935 3555 2036 3555 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 2520 4320 101 101 2520 4320 2621 4320 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 2520 4320 101 101 2520 4320 2621 4320 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 4590 7650 101 101 4590 7650 4691 7650 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 8730 6255 101 101 8730 6255 8831 6255 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 4849 7650 101 101 4849 7650 4950 7650 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 6390 7965 101 101 6390 7965 6491 7965 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 4849 7650 101 101 4849 7650 4950 7650 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 6390 7965 101 101 6390 7965 6491 7965 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 8460 7830 101 101 8460 7830 8561 7830 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 8415 7380 101 101 8415 7380 8516 7380 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 9090 4905 101 101 9090 4905 9191 4905 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 8190 1800 101 101 8190 1800 8291 1800 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 4950 1485 101 101 4950 1485 5051 1485 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 8415 7380 101 101 8415 7380 8516 7380 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 9090 4905 101 101 9090 4905 9191 4905 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 8190 1800 101 101 8190 1800 8291 1800 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 4950 1485 101 101 4950 1485 5051 1485 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 1980 4500 101 101 1980 4500 2081 4500 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 1980 6525 101 101 1980 6525 2081 6525 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 3735 8595 101 101 3735 8595 3836 8595 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 4185 8415 101 101 4185 8415 4286 8415 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 4185 8415 101 101 4185 8415 4286 8415 1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 7515 1485 101 101 7515 1485 7616 1485 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 2205 3555 101 101 2205 3555 2306 3555 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 2520 6390 101 101 2520 6390 2621 6390 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 8550 3105 101 101 8550 3105 8651 3105 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 3420 1800 101 101 3420 1800 3521 1800 -1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 3690 1800 101 101 3690 1800 3791 1800 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 6705 2070 101 101 6705 2070 6806 2070 -1 3 0 3 3 0 50 -1 20 0.000 1 0.0000 6165 7380 101 101 6165 7380 6266 7380 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 2205 3555 101 101 2205 3555 2306 3555 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 2520 6390 101 101 2520 6390 2621 6390 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 8550 3105 101 101 8550 3105 8651 3105 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 6705 2070 101 101 6705 2070 6806 2070 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 6165 7380 101 101 6165 7380 6266 7380 +1 3 0 3 2 0 50 -1 20 0.000 1 0.0000 2610 1215 101 101 2610 1215 2711 1215 +1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 3555 1800 101 101 3555 1800 3656 1800 +1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 7245 1800 101 101 7245 1800 7346 1800 +1 3 0 1 0 0 50 -1 20 0.000 1 0.0000 7245 720 101 101 7245 720 7346 720 +2 1 1 1 0 7 50 -1 -1 4.000 0 0 -1 0 0 2 + 3555 675 3555 3645 +2 1 1 1 0 7 50 -1 -1 4.000 0 0 -1 0 0 2 + 4275 675 4275 3645 +2 1 1 1 0 7 50 -1 -1 4.000 0 0 -1 0 0 2 + 5040 675 5040 3645 +2 1 1 1 0 7 50 -1 -1 4.000 0 0 -1 0 0 2 + 5805 675 5805 3645 +2 1 1 1 0 7 50 -1 -1 4.000 0 0 -1 0 0 2 + 6525 675 6525 3645 +2 1 1 1 0 7 50 -1 -1 4.000 0 0 -1 0 0 2 + 7245 675 7245 3645 diff --git a/posic/figs/unit_cell.fig b/posic/figs/unit_cell.fig index 213e7e2..cc811ea 100644 --- a/posic/figs/unit_cell.fig +++ b/posic/figs/unit_cell.fig @@ -27,8 +27,8 @@ Single 1 3 0 1 0 0 51 -1 20 0.000 1 0.0000 6075 5400 101 101 6075 5400 6176 5400 1 3 0 1 4 4 49 -1 20 0.000 1 0.0000 7650 4005 101 101 7650 4005 7751 4005 1 3 1 1 0 7 49 -1 20 4.000 1 0.0000 5490 5850 101 101 5490 5850 5591 5850 -1 3 0 1 31 31 49 -1 20 0.000 1 0.0000 6885 5400 101 101 6885 5400 6986 5400 1 3 0 1 2 2 49 -1 20 0.000 1 0.0000 6930 3690 101 101 6930 3690 7031 3690 +1 3 0 2 5 5 49 -1 20 0.000 1 0.0000 6885 5400 101 101 6885 5400 6986 5400 2 2 0 1 0 7 50 -1 -1 0.000 0 0 -1 0 0 5 6075 900 10575 900 10575 5400 6075 5400 6075 900 2 1 0 1 0 7 50 -1 -1 0.000 0 0 -1 0 0 2 diff --git a/posic/plot/sic_pc.gpi b/posic/plot/sic_pc.gpi index c1a5525..bbb500c 100644 --- a/posic/plot/sic_pc.gpi +++ b/posic/plot/sic_pc.gpi @@ -14,7 +14,7 @@ # # Send bug reports and suggestions to # -set terminal eepic default color +set terminal epslatex color solid standalone set output 'sic_pc.tex' unset clip points set clip one diff --git a/posic/talks/dpg_2008.tex b/posic/talks/dpg_2008.tex index 8f01390..de7bc05 100644 --- a/posic/talks/dpg_2008.tex +++ b/posic/talks/dpg_2008.tex @@ -122,38 +122,7 @@ % contents -\begin{slide} - - \begin{center} - {\bf - Molecular dynamics simulation study\\ - of the silicon carbide precipitation process - } - \end{center} - - \vspace{16pt} - - {\large\bf - Outline - } - - \vspace{16pt} - - \begin{itemize} - \item Motivation / Introduction - \item Molecular dynamics simulation details - \begin{itemize} - \item Integrator, potential, ensemble control - \item Simulation sequence - \end{itemize} - \item Simulation results - \begin{itemize} - \item Interstitials in silicon - \item SiC-precipitation experiments - \end{itemize} - \item Conclusion / Outlook - \end{itemize} -\end{slide} +% no contents for such a short talk! % start of contents @@ -165,7 +134,7 @@ \vspace{16pt} - Reasons for investigating C in Si: + Reasons for understanding the SiC precipitation process: \begin{itemize} \item 3C-SiC wide band gap semiconductor formation @@ -180,7 +149,7 @@ \begin{itemize} \item Unit cell: \begin{itemize} - \item {\color{yellow}fcc} $+$ + \item {\color{orange}fcc} $+$ \item {\color{gray}fcc shifted $1/4$ of volume diagonal} \end{itemize} \item Lattice constants: $4a_{Si}\approx5a_{SiC}$ @@ -278,7 +247,7 @@ \pot_{ij} = f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) \right] \] \begin{center} - {\scriptsize P. Erhart und K. Albe. Phys. Rev. B 71 (2005) 035211} + {\scriptsize P. Erhart and K. Albe. Phys. Rev. B 71 (2005) 035211} \end{center} \end{itemize} @@ -309,7 +278,7 @@ \item $(0,0,0)$ $\rightarrow$ {\color{red}tetrahedral} \item $(-1/8,-1/8,1/8)$ $\rightarrow$ {\color{green}hexagonal} \item $(-1/8,-1/8,-1/4)$, $(-1/4,-1/4,-1/4)$\\ - $\rightarrow$ {\color{yellow}110 dumbbell} + $\rightarrow$ {\color{magenta}110 dumbbell} \item random positions (critical distance check) \end{itemize} \item Relaxation time: $2\, ps$ @@ -322,355 +291,152 @@ \end{slide} -\begin{slide} - - {\large\bf - Simulation details - } - - \small - - SiC precipitation experiments: - - \begin{pspicture}(0,0)(12,8) - % nodes - \rput(4.5,6.5){\rnode{init}{\psframebox{\parbox{7cm}{ - \begin{itemize} - \item Initial configuration: $31\times31\times31$ unit cells Si - \item Periodic boundary conditions - \item $T=450\, ^{\circ}C$ - \item Equilibration of $E_{kin}$ and $E_{pot}$ for $600\, fs$ - \end{itemize} - }}}} - \rput(4.5,4.5){\rnode{tc1}{\psframebox[fillstyle=solid,fillcolor=red]{ - $T=450\pm 1\, ^{\circ}C$}}} - \rput(7,3.5){\rnode{insert}{\psframebox[fillstyle=solid,fillcolor=red]{ - \parbox{3cm}{ - Insertion of 10 atoms\\ - at random positions}}}} - \rput(2,3.5){\rnode{adj1}{\psframebox[fillstyle=solid,fillcolor=red]{ - \parbox{3.5cm}{ - Adjusting temperature\\ - for another $100\, fs$}}}} - \rput(7,2.5){\rnode{nc}{\psframebox[fillstyle=solid,fillcolor=red]{ - $N_{atoms}=6000$}}} - \rput(4.5,2){\rnode{tc2}{\psframebox[fillstyle=solid,fillcolor=cyan]{ - $T=T_{set}$}}} - \rput(7,1){\rnode{td}{\psframebox[fillstyle=solid,fillcolor=cyan]{ - $T_{set}:=T_{set}-1\, ^{\circ}C$}}} - \rput(2,1){\rnode{adj2}{\psframebox[fillstyle=solid,fillcolor=cyan]{ - \parbox{3.5cm}{ - Adjusting temperature\\ - for another $50\, fs$}}}} - \rput(7,0){\rnode{tc3}{\psframebox[fillstyle=solid,fillcolor=cyan]{ - $T_{set}=20\, ^{\circ}C$}}} - \rput(10,0){\rnode{end}{\psframebox{End}}} - % help nodes - \rput(7,4.5){\pnode{tc1-h}} - \rput(2,4.5){\pnode{tc1-hh}} - \rput(4.5,2.5){\pnode{nc-h}} - \rput(9,2.5){\pnode{nc-hh}} - \rput(9,2){\pnode{tc2-h}} - \rput(2,2){\pnode{tc2-hh}} - \rput(4.5,0){\pnode{tc3-h}} - % direct lines - \ncline[]{->}{init}{tc1} - \ncline[]{->}{adj1}{tc1} - \ncline[]{->}{insert}{nc} - \ncline[]{->}{adj2}{tc2} - \ncline[]{->}{tc2}{td} - \lput*{0}{yes} - \ncline[]{->}{td}{tc3} - \ncline[]{->}{tc3}{end} - \lput*{0}{yes} - % lines using help nodes - \ncline[]{tc1}{tc1-h} - \lput*{0}{yes} - \ncline[]{->}{tc1-h}{insert} - \ncline[]{tc1}{tc1-hh} - \lput*{0}{no} - \ncline[]{->}{tc1-hh}{adj1} - \ncline[]{nc}{nc-h} - \lput*{0}{no} - \ncline[]{->}{nc-h}{tc1} - \ncline[]{nc}{nc-hh} - \ncline[]{-}{nc-hh}{tc2-h} - \ncline[]{->}{tc2-h}{tc2} - \lput*{0}{yes, {\footnotesize $T_{set}:=450\, ^{\circ}C$}} - \ncline[]{tc2}{tc2-hh} - \lput*{0}{no} - \ncline[]{->}{tc2-hh}{adj2} - \ncline[]{tc3}{tc3-h} - \lput*{0}{no} - \ncline[]{->}{tc3-h}{tc2} - % insertion volumes - \psframe[fillstyle=solid,fillcolor=white](9.5,1.3)(13.5,5.3) - \psframe[fillstyle=solid,fillcolor=lightgray](10,1.8)(13,4.8) - \psframe[fillstyle=solid,fillcolor=gray](10.5,2.3)(12.5,4.3) - \rput(9.75,3){\pnode{ins1}} - \rput(10.25,3.3){\pnode{ins2}} - \rput(10.75,3.6){\pnode{ins3}} - \ncline[]{-}{insert}{ins1} - \ncline[]{-}{insert}{ins2} - \ncline[]{-}{insert}{ins3} - \psframe[fillstyle=solid,fillcolor=white](9.5,7.6)(13.5,8.1) - \psframe[fillstyle=solid,fillcolor=lightgray](9.5,6.8)(13.5,7.3) - \psframe[fillstyle=solid,fillcolor=gray](9.5,6)(13.5,6.5) - \rput(11.5,7.85){{\tiny Simulation volume: - $31\times31\times31\, a^3_{Si}$}} - \rput(11.5,7.05){{\tiny Volume of minimal SiC precipitation}} - \rput(11.5,6.25){{\tiny Volume of necessary amount of Si}} - \end{pspicture} - -\end{slide} - \begin{slide} {\large\bf Results - } - - Si self-interstitial experiments: - - {\footnotesize - {\bf Note:} - \begin{itemize} - \item $r_{cutoff}^{Si-Si}=2.96>\frac{5.43}{2}$ - \item Bond length near $r_{cutoff} \Rightarrow$ small bond strength - \end{itemize} - } - - \vspace{8pt} + } - Si self-interstitial experiments \small - \begin{minipage}[t]{4.0cm} - \underline{Tetrahedral} - \begin{itemize} - \item $E_f=3.41\, eV$ - \item essentialy tetrahedral\\ - bonds - \end{itemize} - \end{minipage} - \hspace{0.3cm} - \begin{minipage}[t]{4.0cm} - \underline{110 dumbbell} - \begin{itemize} - \item $E_f=4.39\, eV$ - \item essentially 4 bonds - \end{itemize} - \end{minipage} - \hspace{0.3cm} - \begin{minipage}[t]{4.0cm} - \underline{Hexagonal} - \begin{itemize} - \item $E_f^{\star}\approx4.48\, eV$ - \item unstable! - \end{itemize} - \end{minipage} - - \vspace{8pt} - \begin{minipage}[t]{4.3cm} + \underline{Tetrahedral}\\ + $E_f=3.41\, eV$\\ \includegraphics[width=3.8cm]{si_self_int_tetra_0.eps} \end{minipage} \begin{minipage}[t]{4.3cm} + \underline{110 dumbbell}\\ + $E_f=4.39\, eV$\\ \includegraphics[width=3.8cm]{si_self_int_dumbbell_0.eps} \end{minipage} \begin{minipage}[t]{4.3cm} + \underline{Hexagonal} \hspace{4pt} + \href{../video/si_self_int_hexa.avi}{$\rhd$}\\ + $E_f^{\star}\approx4.48\, eV$ (unstable!)\\ \includegraphics[width=3.8cm]{si_self_int_hexa_0.eps} - \begin{center} - \href{../video/si_self_int_hexa.avi}{$\rhd$} - \end{center} \end{minipage} -\end{slide} - -\begin{slide} - - {\large\bf - Results - } - - \vspace{8pt} - - Si self-interstitial \underline{random insertion} experiments: - - \small - - \vspace{8pt} - - \begin{minipage}[t]{4.0cm} - \begin{itemize} - \item $E_f=3.97\, eV$ - \item 3 identical weak bonds - \item displaced in volume\\ diagonal - \end{itemize} - \end{minipage} - \hspace{0.3cm} - \begin{minipage}[t]{4.0cm} - \begin{itemize} - \item $E_f=3.75\, eV$ - \item 4 identical weak bonds - \item displaced in plane\\ diagonal - \end{itemize} - \end{minipage} - \hspace{0.3cm} - \begin{minipage}[t]{4.0cm} - \begin{itemize} - \item $E_f=3.56\, eV$ - \item single weak bond - \item displaced along\\ $x$-direction - \item closest to tetrahedral\\ configuration - \end{itemize} - \end{minipage} - - \vspace{8pt} + \underline{Random insertion} \begin{minipage}{4.3cm} + $E_f=3.97\, eV$\\ \includegraphics[width=3.8cm]{si_self_int_rand_397_0.eps} \end{minipage} \begin{minipage}{4.3cm} + $E_f=3.75\, eV$\\ \includegraphics[width=3.8cm]{si_self_int_rand_375_0.eps} \end{minipage} \begin{minipage}{4.3cm} + $E_f=3.56\, eV$\\ \includegraphics[width=3.8cm]{si_self_int_rand_356_0.eps} \end{minipage} - \vspace{8pt} - - \begin{center} - {\footnotesize - {\bf Note:} Displacements relative to tetrahedral configuration - } - \end{center} - \end{slide} \begin{slide} {\large\bf Results - } - - \vspace{8pt} - - Carbon interstitial experiments: - - \vspace{12pt} + } - Carbon interstitial experiments \small - \begin{minipage}[t]{4.0cm} - \underline{Tetrahedral} - \begin{itemize} - \item $E_f=2.67\, eV$ - \item tetrahedral bond - \end{itemize} - \end{minipage} - \hspace{0.3cm} - \begin{minipage}[t]{4.0cm} - \underline{110 dumbbell} - \begin{itemize} - \item $E_f=1.76\, eV$ - \item C forms 3 bonds - \end{itemize} - \end{minipage} - \hspace{0.3cm} - \begin{minipage}[t]{4.0cm} - \underline{Hexagonal} - \begin{itemize} - \item $E_f^{\star}\approx5.6\, eV$ - \item unstable! - \end{itemize} - \end{minipage} - - \vspace{8pt} - \begin{minipage}[t]{4.3cm} + \underline{Tetrahedral}\\ + $E_f=2.67\, eV$\\ \includegraphics[width=3.8cm]{c_in_si_int_tetra_0.eps} \end{minipage} \begin{minipage}[t]{4.3cm} + \underline{110 dumbbell}\\ + $E_f=1.76\, eV$\\ \includegraphics[width=3.8cm]{c_in_si_int_dumbbell_0.eps} \end{minipage} \begin{minipage}[t]{4.3cm} + \underline{Hexagonal} \hspace{4pt} + \href{../video/c_in_si_int_hexa.avi}{$\rhd$}\\ + $E_f^{\star}\approx5.6\, eV$ (unstable!)\\ \includegraphics[width=3.8cm]{c_in_si_int_hexa_0.eps} - \begin{center} - \href{../video/c_in_si_int_hexa.avi}{$\rhd$} - \end{center} \end{minipage} + \underline{Random insertion} + + \footnotesize + +\begin{minipage}[t]{3.3cm} + $E_f=0.47\, eV$\\ + \includegraphics[width=3.3cm]{c_in_si_int_001db_0.eps} + \begin{picture}(0,0)(-15,-3) + 001 dumbbell + \end{picture} +\end{minipage} +\begin{minipage}[t]{3.3cm} + $E_f=1.62\, eV$\\ + \includegraphics[width=3.2cm]{c_in_si_int_rand_162_0.eps} +\end{minipage} +\begin{minipage}[t]{3.3cm} + $E_f=2.39\, eV$ \hspace{2pt} + \href{../video/c_in_si_int_rand_239.avi}{$\rhd$}\\ + \includegraphics[width=3.1cm]{c_in_si_int_rand_239_0.eps} +\end{minipage} +\begin{minipage}[t]{3.0cm} + $E_f=3.41\, eV$ \hspace{2pt} + \href{../video/c_in_si_int_rand_341.avi}{$\rhd$}\\ + \includegraphics[width=3.3cm]{c_in_si_int_rand_341_0.eps} +\end{minipage} + \end{slide} \begin{slide} {\large\bf - Results + Simulation details } - %\vspace{8pt} - - Carbon \underline{random insertion} experiments: + \small - %\vspace{8pt} + \vspace{8pt} - \footnotesize + SiC precipitation experiments: - \begin{minipage}[c]{6.3cm} - \begin{minipage}{3.4cm} - \includegraphics[width=3.3cm]{c_in_si_int_001db_0.eps} - \end{minipage} - \begin{minipage}{2.5cm} - \begin{itemize} - \item $E_f=0.47\, eV$ - \item 001 dumbbell - \end{itemize} - \end{minipage} - \end{minipage} - \begin{minipage}[c]{6.3cm} - \begin{minipage}{3.4cm} - \includegraphics[width=3.3cm]{c_in_si_int_rand_162_0.eps} - \end{minipage} - \begin{minipage}{2.8cm} - \begin{itemize} - \item $E_f=1.62\, eV$ - \item 3 weak + strong bonds - \end{itemize} - \end{minipage} - \end{minipage} + \vspace{8pt} - \begin{minipage}[c]{6.3cm} - \begin{minipage}{3.4cm} - \includegraphics[width=3.3cm]{c_in_si_int_rand_239_0.eps} - \end{minipage} - \begin{minipage}{2.5cm} + \begin{pspicture}(0,0)(12,8) + % nodes + \rput(3.5,6.5){\rnode{init}{\psframebox[fillstyle=solid,fillcolor=green]{ + \parbox{7cm}{ \begin{itemize} - \item $E_f=2.39\, eV$ + \item Initial configuration: $31\times31\times31$ unit cells Si + \item Periodic boundary conditions + \item $T=450\, ^{\circ}C$ + \item Equilibration of $E_{kin}$ and $E_{pot}$ for $600\, fs$ \end{itemize} - \begin{center} - \href{../video/c_in_si_int_rand_239.avi}{$\rhd$} - \end{center} - \end{minipage} - \end{minipage} - \begin{minipage}[c]{6.3cm} - \begin{minipage}{3.4cm} - \includegraphics[width=3.3cm]{c_in_si_int_rand_341_0.eps} - \end{minipage} - \begin{minipage}{2.8cm} + }}}} + \rput(3.5,3.2){\rnode{insert}{\psframebox[fillstyle=solid,fillcolor=red]{ + \parbox{7cm}{ + Insertion of $6000$ carbon atoms at constant\\ + temperature into: \begin{itemize} - \item $E_f=3.41\, eV$ - \end{itemize} - \begin{center} - \href{../video/c_in_si_int_rand_341.avi}{$\rhd$} - \end{center} - \end{minipage} - \end{minipage} - - \vspace{4pt} - - \begin{center} - {\bf Note:} High probability for 110 dumbbell ($1.76\, eV$) configurations! - \end{center} + \item Total simulation volume {\pnode{in1}} + \item Volume of minimal SiC precipitation {\pnode{in2}} + \item Volume of necessary amount of Si {\pnode{in3}} + \end{itemize} + }}}} + \rput(3.5,1){\rnode{cool}{\psframebox[fillstyle=solid,fillcolor=cyan]{ + \parbox{3.5cm}{ + Cooling down to $20\, ^{\circ}C$ + }}}} + \ncline[]{->}{init}{insert} + \ncline[]{->}{insert}{cool} + \psframe[fillstyle=solid,fillcolor=white](7.5,1.8)(13.5,7.8) + \psframe[fillstyle=solid,fillcolor=lightgray](9,3.3)(12,6.3) + \psframe[fillstyle=solid,fillcolor=gray](9.25,3.55)(11.75,6.05) + \rput(7.9,4.8){\pnode{ins1}} + \rput(9.22,4.4){\pnode{ins2}} + \rput(10.5,4.8){\pnode{ins3}} + \ncline[]{->}{in1}{ins1} + \ncline[]{->}{in2}{ins2} + \ncline[]{->}{in3}{ins3} + \end{pspicture} \end{slide} @@ -683,7 +449,6 @@ SiC-precipitation experiments: \begin{minipage}[t]{6.3cm} - %\input{../plot/sic_prec} \includegraphics[width=6.0cm]{../plot/sic_prec_energy.ps} \includegraphics[width=6.0cm]{../plot/sic_prec_temp.ps} \end{minipage} @@ -697,7 +462,7 @@ \begin{slide} {\large\bf - Conclusion / Outlook + Summary / Outlook } \vspace{24pt} -- 2.39.2