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--- tersoff_potential [2010/10/13 13:08]
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+++ tersoff_potential [2010/10/14 11:32]
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-=Tersoff potential=
+====== Tersoff potential ======
-The implementation use the shape of tersoff potential published in PRB37(1988)6991, with aij=1.
+defined in DASSEMBLERS/getforce_classic_Tersoff.f90
+The implementation uses the shape of tersoff potential published in:
+  * PRB37(1988)6991
+  * PRB39(1989)5566 (here were some types in parameters for C and Si)
+(with aij=1)
+The parameters of the potential are defined in file Cdata/Tersoff.dat.
+===== Supported systems =====
+  * Si, Ge, C, C-Si, Si-Ge (PRB39(1989)5566 + corrections), optimized for bulk or surfaces
+  * Si, Si-O, O (Computational Materials Science 39 (2007) 334–339), optimized for molecules and clusters
+  * Si, As clusters ( Vacuum,44(1993)377 )
+====Example of input file Tersoff.dat:====
+  #       A           B       lambda1 lambda2 lambda3 beta        n       c           d           h       R       ksi     S
+  C-C =   [1393.6,    346.7,  3.4879, 2.2119, 0.0,    1.5724e-7,  0.72751,3.8049e+4,  4.3484, -0.57058,   1.8,    1.0,    2.1]
+  Si-Si = [1830.8,    471.18, 2.479,  1.7322, 0.0,    1.1e-6,     0.78734,1.0039e+5,  16.217, -0.59825,   2.7,    1.0,    3.3]
+  Ge-Ge = [1769.0,    419.23, 2.4451, 1.7047, 0.0,    9.0166e-7,  0.75627,1.0643e+5,  15.652, -43.884,    2.8,    1.0,    3.1 ]
+  C-Si =  [0.0,       0.0,    0.0,    0.0,    0.0,    0.0,        0.0,    0.0,        0.0,        0.0,    0.0,    0.9776, 0.0]
+  Ge-Si = [0.0,       0.0,    0.0,    0.0,    0.0,    0.0,        0.0,    0.0,        0.0,        0.0,    0.0,    1.00061,0.0]
+====Example - Si246 cluster====
+{{:fireball:si246.tar.gz| You can download the example here}}
+(You must correct the paths to file/directory where symlinks point to).

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