Computer simulation of dislocations in anthracene crystals

[目次]

  • 論文目録
  • Contents / p4
  • PREFACE / p1
  • 1 GENERAL INTRODUCTION / p1
  • 1.1 Dislocations in organic crystals / p1
  • 1.2 Computer simulations on structural defects / p2
  • 1.3 Anthracene / p4
  • 1.4 Outline of the present thesis / p10
  • 1.5 History of studies on dislocations / p12
  • 1.6 "Integrated science"and the present study / p14
  • 2 METHOD / p16
  • 2.1 Treatments of molecules / p16
  • 2.2 Intermolecular interaction / p20
  • 2.3 Model crystals in simulations / p24
  • 2.4 Relaxation method / p29
  • 3 PERFECT CRYSTAL / p35
  • 3.1 Lattice constants / p35
  • 3.2 Elastic constants / p38
  • 3.3 Discussion / p43
  • 4 STRUCTURES OF DISLOCATIONS / p46
  • 4.1 [010](001)edge dislocations / p46
  • 4.2 [010]screw dislocations / p56
  • 4.3 [110](001)edge dislocations / p64
  • 4.4 [110]screw dislocations / p73
  • 4.5 Discussion and summary / p81
  • 5 PEIERLS STRESS / p83
  • 5.1 Method / p83
  • 5.2 Convergence condition of relaxations / p84
  • 5.3 Results / p85
  • 5.4 Discussion / p91
  • 6 KINK IN THE[010]SCREW DISLOCATION / p99
  • 6.1 Introduction / p99
  • 6.2 Method / p99
  • 6.3 Results / p100
  • 6.4 Discussion / p102
  • 7 GENERAL DISCUSSION / p104
  • 8 GENERAL CONCLUSIONS / p110
  • 9 REFERENCE REPORTS / p113
  • 9.1 Trap depths for a charge carrier around the[010](001)dislocations / p113
  • 9.2 Activation energies of self-diffusion / p118
  • ACKNOWLEDGEMENT / p124
  • REFERENCES / p125

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この本の情報

書名 Computer simulation of dislocations in anthracene crystals
著作者等 井手 直樹
書名別名 アントラセン結晶中の転位のコンピュータシミュレーション
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