Ab initio molecular dynamics studies of a pressure-induced structure relaxation in sodium glasses 第一原理分子動力学法による金属ガラスの圧力誘起構造緩和過程の解析

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著者

    • 青木, 優 アオキ, マサル

書誌事項

タイトル

Ab initio molecular dynamics studies of a pressure-induced structure relaxation in sodium glasses

タイトル別名

第一原理分子動力学法による金属ガラスの圧力誘起構造緩和過程の解析

著者名

青木, 優

著者別名

アオキ, マサル

学位授与大学

明治大学

取得学位

博士 (工学)

学位授与番号

乙第262号

学位授与年月日

1997-10-25

注記・抄録

博士論文

目次

  1. CONTENTS / p9 (0012.jp2)
  2. I.Intoroduction / p1 (0017.jp2)
  3. References / p7 (0023.jp2)
  4. II.Density Functional Theory / p8 (0026.jp2)
  5. 1.Density Functional Formalism / p8 (0026.jp2)
  6. 2.Local Density Approximation / p13 (0029.jp2)
  7. Reference / p15 (0031.jp2)
  8. III.Ab initio Calculation Methods / p16 (0032.jp2)
  9. Reference / p26 (0042.jp2)
  10. IV.Ab initio Molecular Dynamics Method with an Orbital-Free Density Functional / p29 (0045.jp2)
  11. Reference / p33 (0049.jp2)
  12. V.Methods of Local Structure Analyses / p34 (0050.jp2)
  13. 1.Voronoi Polyhedron Analysis / p34 (0050.jp2)
  14. 2.Local Average Electron Density Analysis / p34 (0050.jp2)
  15. References / p33 (0049.jp2)
  16. VI.Ab initio Molecular Dynamics Studies on Volume Stability of Voronoi Polyhedra under Pressures in a Metal Glass / p38 (0054.jp2)
  17. 1.Introduction / p38 (0054.jp2)
  18. 2.Theoretical Method / p40 (0056.jp2)
  19. 3.Results and Discussion / p45 (0061.jp2)
  20. 4.Concluding Remarks / p50 (0066.jp2)
  21. References / p51 (0067.jp2)
  22. VII.Ab initio Molecular Dynamics Study of Pressure-Induced Glass-to-Crystal Transitions in the Sodium Glass / p53 (0069.jp2)
  23. 1.Introduction / p53 (0069.jp2)
  24. 2.Computational Details / p57 (0073.jp2)
  25. 3.Results / p59 (0075.jp2)
  26. 4.Discussion / p67 (0083.jp2)
  27. 5.Conclusions / p73 (0089.jp2)
  28. References / p74 (0090.jp2)
  29. VIII.Conclusions / p77 (0093.jp2)
  30. References / p78 (0094.jp2)
  31. APPENDIX A.Theory of Homogeneous Electron Gas / p79 (0095.jp2)
  32. References / p83 (0099.jp2)
  33. APPENDIX B.The Most Localized Linear Muffin-Tin Orbital Study for Electronic Structures of Amorphous Metals / p84 (0100.jp2)
  34. 1.Introdution / p84 (0100.jp2)
  35. 2.The TB-LMTO-ASA Method / p84 (0100.jp2)
  36. 3.Results / p86 (0102.jp2)
  37. 4.Conclusion / p90 (0106.jp2)
  38. References / p90 (0106.jp2)
  39. APPENDIX C.Kinetic Energy Functionals / p91 (0107.jp2)
  40. 1.Thomas-Fermi Kinetic Energy Functional / p91 (0107.jp2)
  41. 2.von Weitzsacker Functional / p92 (0108.jp2)
  42. 3.Density Gradient Expansion / p93 (0109.jp2)
  43. 4.Linear Response Theory / p94 (0110.jp2)
  44. 5.Perrot Functional / p96 (0112.jp2)
  45. References / p98 (0114.jp2)
  46. APPENDIX D.Ab initio Molecular Dynamics Study on a Dependence of von Weitzsacker Energy on Atomic Disorder / p99 (0115.jp2)
  47. 1.Introduction / p99 (0115.jp2)
  48. 2.Computational method / p102 (0118.jp2)
  49. 3.Results and Discussion / p102 (0118.jp2)
  50. 4.Conclusion / p106 (0122.jp2)
  51. References / p107 (0123.jp2)
  52. APPENDIX E.Numerical Integration in Three Dimensional Complex Domain with Concave Voronoi Polyhedra:Applications to Electronic-Structure Calculations / p109 (0125.jp2)
  53. 1.Introduction / p109 (0125.jp2)
  54. 2.Integration Scheme / p111 (0127.jp2)
  55. 3.Construction of Concave Voronoi Polyhedra / p112 (0128.jp2)
  56. 4.Examination of the Integration Method / p119 (0135.jp2)
  57. 5.Application to Calculation of Binding Energy of Ar₂ Dimcr and Cohesive Energy of Ar Crystal / p130 (0146.jp2)
  58. 6.Summary and Conclusion / p134 (0150.jp2)
  59. Note I.Selection of Points Inside the Domain / p135 (0151.jp2)
  60. Note II. Selection of Vertices of Voronoi Polyhedron / p137 (0153.jp2)
  61. Note III.Sign of [化学式] and [化学式] / p139 (0155.jp2)
  62. References / p142 (0158.jp2)
  63. APPENDIX F.Details of Ab initio Molecular Dynamics Method with an Orbital-Free Density Functional / p143 (0159.jp2)
  64. 1.Pseudo-potential / p143 (0159.jp2)
  65. 2.Steepest Decent Method / p146 (0162.jp2)
  66. 3.Verlet's Leapfrog Procedure / p147 (0163.jp2)
  67. 4.Nose-Hoover Method / p149 (0165.jp2)
  68. 5.Initial Electron Density / p154 (0170.jp2)
  69. 6.Backstep Procedure / p155 (0171.jp2)
  70. 7.Preconditioning for Fictitious Dynamics of Electrons / p156 (0172.jp2)
  71. 8.Evaluation of Pressure / p159 (0175.jp2)
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  • NII論文ID(NAID)
    500000151857
  • NII著者ID(NRID)
    • 8000001068793
  • DOI(NDL)
  • NDL書誌ID
    • 000000316171
  • データ提供元
    • NDL ONLINE
    • NDLデジタルコレクション

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