Development of atomistic crystal growth simulator and its application 結晶成長過程シミュレーション用分子動力学計算プログラムの開発とその応用

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著者

    • 久保, 百司 クボ, モモジ

書誌事項

タイトル

Development of atomistic crystal growth simulator and its application

タイトル別名

結晶成長過程シミュレーション用分子動力学計算プログラムの開発とその応用

著者名

久保, 百司

著者別名

クボ, モモジ

学位授与大学

東北大学

取得学位

博士(工学)

学位授与番号

乙第7694号

学位授与年月日

1999-03-10

注記・抄録

博士論文

目次

  1. Contents / (0005.jp2)
  2. 1 Introduction / p1 (0008.jp2)
  3. 2.Development of Atomistic Crystal Growth Molecular Dynamics Simulator / p10 (0013.jp2)
  4. 2.1 Development of crystal growth simulator for the formation process of ultrafine metal particles on metal oxide surfaces / p10 (0013.jp2)
  5. 2.2 Development of crystal growth simulator for the epitaxial growth process of metal oxide surfaces / p12 (0014.jp2)
  6. 2.3 Development of molecular dynamics simulator MOMODY for the chemical vapor deposition process on zeolite surfaces / p14 (0015.jp2)
  7. 2.4 Development of crystal growth simulator MOMODY² for the epitaxial growth process of wurtzite type metal oxide surfaces / p19 (0017.jp2)
  8. 3.Development of Three-dimensional Computer Graphics Code MOMOVIE and Its Application / p23 (0019.jp2)
  9. 3.1 Introduction / p23 (0019.jp2)
  10. 3.2 Development of MOMOVIE code / p25 (0020.jp2)
  11. 3.3 Structure and dynamics of ion-exchanged ZSM-5 / p29 (0022.jp2)
  12. 3.4 Diffusion process of monatomic molecules in zeolites / p36 (0026.jp2)
  13. 3.5 Diffusion and separation process of O₂ and N₂ in A-type zeolite / p44 (0030.jp2)
  14. 3.6 Role of zeolite framework in CuZSM-5 for the decomposition of NO / p51 (0033.jp2)
  15. 3.7 Deposition and sintering processes of ultrafine Au particles on MgO(001) / p58 (0037.jp2)
  16. 3.8 Structure and lattice constants of perovskite-type metal oxides / p65 (0040.jp2)
  17. 3.9 Deposition process of a single metal oxide cluster on SrTiO₃(001) / p72 (0044.jp2)
  18. 3.10 Conclusion / p77 (0046.jp2)
  19. 4.Formation Mechanism of Ultrafine Au Particles on MgO(001) / p83 (0049.jp2)
  20. 4.1 Introduction / p83 (0049.jp2)
  21. 4.2 Method / p85 (0050.jp2)
  22. 4.3 Migration process of a single Au atom on MgO(001) / p87 (0051.jp2)
  23. 4.4 Formation process of ultrafine Au particles on MgO(001) / p87 (0051.jp2)
  24. 4.5 Effect of the emitting rates of Au atoms on the formation process of ultrafine Au particles on MgO(001) / p89 (0052.jp2)
  25. 4.6 Effect of the substrate temperature on the formation process of ultrafine Au particles on MgO(001) / p90 (0053.jp2)
  26. 4.7 Conclusion / p92 (0054.jp2)
  27. 5.Effect of Point Defects and Surface Steps on the Formation Process of Ultrafine Au Particles on MgO(001) / p95 (0055.jp2)
  28. 5.1 Introduction / p95 (0055.jp2)
  29. 5.2 Method / p96 (0056.jp2)
  30. 5.3 Effect of a point defect on the formation process of ultrafine Au particles on MgO(001) / p97 (0056.jp2)
  31. 5.4 Mechanism of Au cluster formation on MgO(001)with a point defect / p98 (0057.jp2)
  32. 5.5 Mobility of Au cluster formed on MgO(001)with a point defect / p100 (0058.jp2)
  33. 5.6 Mechanism of Au cluster formation on MgO(001)with a step / p101 (0058.jp2)
  34. 5.7 Conclusion / p103 (0059.jp2)
  35. 6.Design of Highly Dispersed Ultrafine Au Particles on MgO(001) / p106 (0061.jp2)
  36. 6.1 Introduction / p106 (0061.jp2)
  37. 6.2 Method / p107 (0061.jp2)
  38. 6.3 Formation process of Au particles on smooth MgO(001) / p108 (0062.jp2)
  39. 6.4 Novel technique of realizing the ultrafine dispersion of Au particles on MgO(001) / p109 (0062.jp2)
  40. 6.5 Dynamic behavior of ultrafine Au particles on MgO(001)with two point defects at high temperatures / p111 (0063.jp2)
  41. 6.6 Novel technique of realizing the ultrafine dispersion of Au particles on MgO(001)at high temperatures / p112 (0064.jp2)
  42. 6.7 Conclusion / p114 (0065.jp2)
  43. 7.Homoepitaxial Growth Mechanism of MgO(001) / p118 (0067.jp2)
  44. 7.1 Introduction / p118 (0067.jp2)
  45. 7.2 Method / p122 (0069.jp2)
  46. 7.3 Development of force field for MgO crystal / p123 (0069.jp2)
  47. 7.4 Homoepitaxial growth process of MgO(001) / p126 (0071.jp2)
  48. 7.5 Effect of substrate temperature on the homoepitaxial growth process of MgO(001) / p128 (0072.jp2)
  49. 7.6 Self-diffusion coefficient and activation energy of the surface migration of a single MgO molecule on MgO(001) / p130 (0073.jp2)
  50. 7.7 Effect of deposited species on the structure of constructed materials on MgO(001) / p132 (0074.jp2)
  51. 7.8 Conclusion / p135 (0075.jp2)
  52. 8.Atomic Structures of SrO and BaO Layers on SrTiCO₃(001) / p139 (0077.jp2)
  53. 8.1 Introduction / p139 (0077.jp2)
  54. 8.2 Method / p141 (0078.jp2)
  55. 8.3 Development of force field for SrTiO₃ and BaO crystals / p141 (0078.jp2)
  56. 8.4 Atomic structure of a topmost single SrO layer of SrO/SrTiO₃(001)and SrO/SrO/SrTiO₃(001) / p146 (0081.jp2)
  57. 8.5 Atomic structure of a topmost single BaO layer of BaO/SrTiO₃(001)and BaO/SrO/SrTiO₃(001) / p153 (0084.jp2)
  58. 8.6 Conclusion / p157 (0086.jp2)
  59. 9.Epitaxial Growth Mechanism of a SrO Layer on SrTiO₃(001) / p163 (0089.jp2)
  60. 9.1 Introduction / p163 (0089.jp2)
  61. 9.2 Method / p165 (0090.jp2)
  62. 9.3 Epitaxial growth process of a SrO layer on SrTiO₃(001) / p167 (0091.jp2)
  63. 9.4 Effect of substrate temperature on the epitaxial growth process of a SrO layer on SrTiO₃(001) / p168 (0092.jp2)
  64. 9.5 Self-diffusion coefficient and activation energy of the surface migration of a single SrO molecule on SrTiO₃(001) / p170 (0093.jp2)
  65. 9.6 Conclusion / p176 (0096.jp2)
  66. 10.Epitaxial Growth Mechanism of a BaO Layer on SrTiO₃(001) / p181 (0098.jp2)
  67. 10.1 Introduction / p181 (0098.jp2)
  68. 10.2 Method / p183 (0099.jp2)
  69. 10.3 Epitaxial growth process of a BaO layer on SrTiO₃(001) / p185 (0100.jp2)
  70. 10.4 Epitaxial growth process of a BaO layer on SrO/SrTiO₃(001) / p188 (0102.jp2)
  71. 10.5 Effect of substrate temperature on the epitaxial growth process of a BaO layer on SrO/SrTiO₃(001) / p190 (0103.jp2)
  72. 10.6 Self-diffusion coefficient and activation energy of the surface migration of a single BaO molecule on SrO/SrTiO₃(001) / p192 (0104.jp2)
  73. 10.7 Conclusion / p196 (0106.jp2)
  74. 11.Epitaxial Growth Mechanism of ZnO Ultraviolet-laser Emitting Materials / p199 (0107.jp2)
  75. 11.1 Introduction / p199 (0107.jp2)
  76. 11.2 Method / p200 (0108.jp2)
  77. 11.3 Development of force field for ZnO crystal / p201 (0108.jp2)
  78. 11.4 Homoepitaxial growth process of smooth ZnO(0001) / p203 (0109.jp2)
  79. 11.5 Homoepitaxial growth process of ZnO(0001)with a step / p206 (0111.jp2)
  80. 11.6 Conclusion / p208 (0112.jp2)
  81. 12.Chemical Vapor Deposition Mechanism on ZSM-5 / p212 (0114.jp2)
  82. 12.1 Introduction / p212 (0114.jp2)
  83. 12.2 Method / p214 (0115.jp2)
  84. 12.3 Chemical vapor deposition process on ZSM-5(010) / p216 (0116.jp2)
  85. 12.4 Conclusion / p220 (0118.jp2)
  86. 13.Summary and Final Conclusion / p223 (0119.jp2)
  87. Publication List / p232 (0124.jp2)
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各種コード

  • NII論文ID(NAID)
    500000171290
  • NII著者ID(NRID)
    • 8000000171564
  • DOI(NDL)
  • NDL書誌ID
    • 000000335604
  • データ提供元
    • NDL ONLINE
    • NDLデジタルコレクション

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