 | Liedke B. Ion beam processing of surfaces and interfaces: modeling and atomistic simulations: Diss. … Dr. rer. nat. - Dresden: HZDR, Helmholtz Zentrum Dresden-Rossendorf, 2011. - ix, 137 p.: ill. (chiefly col.). - (Wissenschaftlich-technische Berichte, HZDR-012). - Bibliogr.: p.117-129. - ISSN 1437-322X
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Abstract ........................................................ v
Abbreviations .................................................. ix
1 Introduction ................................................. 1
1.1 Self-organization ....................................... 1
1.2 History of self-organization of surface pattern under
ion irradiation ......................................... 3
1.3 Aim and structure of this work .......................... 5
2 Simulating ion-solid interactions ............................ 7
2.1 Fundamentals of ion-solid interactions .................. 9
2.1.1 Interatomic potentials ........................... 9
2.1.2 Cross sections .................................. 10
Nuclear stopping ................................ 12
Electronic stopping ............................. 13
2.1.3 Theory of sputtering ............................ 14
2.1.4 Ion-beam mixing ................................. 17
2.2 Binary Collision Approximation ......................... 20
2.2.1 TRIM ............................................ 21
2.2.2 TRIDYN .......................................... 24
2.2.3 Theoretical limits of BCA ....................... 25
2.3 Kinetic Monte-Carlo .................................... 27
2.3.1 Lattice gases ................................... 28
2.3.2 KMC time step, ion flux and ion fluence ......... 30
2.3.3 Binary alloys ................................... 31
2.3.4 Atom coordinates as binary arrays using bit
coding technique ................................ 32
2.4 The interface between BCA and KMC ...................... 33
2.4.1 Major modifications in TRIM/TRIDYN .............. 35
2.4.2 Defect processing ............................... 37
2.4.3 Recombination ................................... 39
2.4.4 Dataflow ........................................ 41
2.4.5 Demonstration of the simulation procedure ....... 42
2.4.6 CPU times ....................................... 43
3 Ion-induced surface processes ............................... 45
3.1 Defect evolution in Si ................................. 49
3.1.1 Simulation parameters ........................... 49
3.1.2 Results ......................................... 49
3.2 Crater formation by single ion incidence ............... 51
3.2.1 Simulation of single ion incidence .............. 53
3.2.2 Fitting function for crater formation ........... 57
3.3 Ripple evolution ....................................... 61
3.3.1 Constant flux per coordinate unit ............... 62
Surface morphology .............................. 62
Spatial evolution of surfaces ................... 65
3.3.2 Simulation with ray tracing of ions ............. 70
Surface morphology .............................. 70
With or without sputtering ...................... 72
Spatial evolution ............................... 74
3.4 Surface mass currents .................................. 77
3.4.1 Gibbs-Thomson relation .......................... 79
3.4.2 Mullins-Herring diffusion of surface ............ 80
3.4.3 Surface mass currents under irradiation and
diffusion ....................................... 83
4 Interface mixing of bilayer interfaces ...................... 87
4.1 Many-body interatomic potential for energies of
Cellular Automata ...................................... 88
4.2 Gauging simulation parameters .......................... 90
4.3 Simulation results ..................................... 93
4.3.1 Al/Pb bimetal mixing ............................ 93
4.3.2 Pt/Со bimetal mixing ............................ 96
4.4 Comparison of TRIDER with TRIDYN ....................... 98
4.5 Conclusions ........................................... 101
5 Summary .................................................... 103
A. Nuclear stopping in Al/Pb bimetal .......................... 107
List of Figures ............................................... 111
List of Tables ................................................ 115
Bibliography .................................................. 117
Acknowledgments ............................................... 131
Curriculum Vitae .............................................. 133
List of publications .......................................... 135
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