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Development of phase diagram calculating codes based on bond order potentials

Research Project

Project/Area Number 11555161
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section展開研究
Research Field Physical properties of metals
Research InstitutionKYOTO UNIVERSITY

Principal Investigator

NISHITANI Shigeto  Kyoto Univ., Engineering, Assoc. Prof., 工学研究科, 助教授 (50192688)

Co-Investigator(Kenkyū-buntansha) MATSUMIYA Toru  Nippon Steel Corp., Fellow, 先端技術研究所, 部長
AOKI Masato  Gifu Univ., Engineering, Assoc. Prof., 工学部, 助教授 (70192854)
松宮 徹  新日本製鐵(株), 先端技術研究所, 部長
Project Period (FY) 1999 – 2002
Project Status Completed (Fiscal Year 2002)
Budget Amount *help
¥13,800,000 (Direct Cost: ¥13,800,000)
Fiscal Year 2002: ¥1,200,000 (Direct Cost: ¥1,200,000)
Fiscal Year 2001: ¥1,000,000 (Direct Cost: ¥1,000,000)
Fiscal Year 2000: ¥1,900,000 (Direct Cost: ¥1,900,000)
Fiscal Year 1999: ¥9,700,000 (Direct Cost: ¥9,700,000)
KeywordsPhase diagram / Frenkel method / Vibrational entropy / bcc-hcp transition / モンテカルロシミュレーション / Quasi-Harmonic近似 / 統計モーメント法 / Ti / ボンドオーダーポテンシャル / 有限温度 / モンテカルロ法 / 自由エネルギー / Einstein結晶モデル / タイトバインディング / フルポテンシャルLMTO法 / 状態図計算 / 遷移金属合金 / タイトバインディング理論 / モーメント近似
Research Abstract

For the purpose of reliable calculations on free energies on elemental p-T diagram and binary phase diagram, we checked the effects of
1. many body interactions of enthalpy changes, and
2. anharmonic vibrational entropies.
1. Many body interactions
The enthalpy changes arised from the environment dependency of chemical bondings are predicted by bond order potentials based on Tight binding approximation. We developed parallel code and applied them to predict formation enthalpies of dilution limit alloys.
2. Anharmonic vibrational entropies
Thermal expansion and allotropic phase transitions are controlled by anharmonic effects of vibration entropies, which is reliably estimated by Frenkel method in Monte Cargo simulations. We developed also paralled code and applied it on bcc-hcp transition in Ti.
Based on these simulations we also developed new method of reliable prediction on free energy changes of precipitate nucelations.
We opened some of these developed codes in public, and the others are in progress.

Report

(5 results)
  • 2002 Annual Research Report   Final Research Report Summary
  • 2001 Annual Research Report
  • 2000 Annual Research Report
  • 1999 Annual Research Report
  • Research Products

    (20 results)

All Other

All Publications (20 results)

  • [Publications] Y.Koyama: "Evalation of Migration Energy of Lithium Ions in Chalcogenides and Halides by First Principles Calculations"Materials Trans.. 43. 1460-1463 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] 西谷滋人 編著: "21世紀の格子欠陥研究に残された課題"吉岡書店. (2003)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] K. Koyama, Y. Yamada, I. Tanaka, S. R. Nishitani, H. Adachi, M. Murayama and R. Kannno: "Evaluation of migration energy of lithium ions in chalcogenides and halides by first principles calculation"Mater. Trans. 43. 1460-1463 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] S. Nishitani, M. Aoki, S. Muto: "The Problems of Defects Physics--Solve them and grasp the Nature!"Yoshioka-Shoten. (2003)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Y.Koyama: "Evaluation of Migration Energy of Lithium Ions in Chalcogenides and Halides by First Principles Calculation"Materials Trans.. 43. 1460-1463 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] 西谷滋人 編著: "21世紀の格子欠陥研究に残された課題"吉岡書店(予定). (2003)

    • Related Report
      2002 Annual Research Report
  • [Publications] F.Oba: "Energetics of native defects in ZnO"J.Appl.Phys.. (in press). (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Vu Van Hung: "Study of Phase Stability and Phase Transformation of Ti and Ti-based Alloys by Statistical Moment Method"The Fourth Pacific Rim International Conference on Advanced Materials and Processing(PRICM 4). 1631-1634 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] S.R.Nishitani: "Effects of environmental dependency on Al grain boundary energy calculation"The Fourth Pacific Rim International Conference on Advanced Materials and Processing(PRICM 4). 659-661 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] K.Masuda-Jindo: "Application of Tight-Binding and Path Probability Methods to the Junction Relaxation of Semiconductor Heterostructures"J.Phase Equilibria. 22. 451-456 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Vu Van Hung: "Calculation of Thermodynamic Quantities of Metals and Alloys by the Statistical Moment Method"J.Phase Equilibria. 22. 400-405 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Shigeto R.Nishitani: "Grain boundary energies of Al simulated by environment-dependent embedded atom method"Materials Science and Engineering A. (in press). (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] I.Tanaka: "Intergranular glassy film in Si_3N_4-SiO_2 ceramics-Morphology, chemistry, atomic structure and energetics"Ceramic Transactions. (in press). (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] F.Oba: "Electronic structure calculation of symmetric tilt boundaries in ZnO"Ceramic Transactions. (in press). (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] F.Oba: "Ab initio study of symmetric tilt boundaries in ZnO"Phys.Rev.B. 63. 045410 (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] S.R.Nishitani: "Geometry and electronic structure of [0001]/(1230) Σ7 symmetric tilt boundary in ZnO"Philosophical Magazine A. 80. 1567-1581 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] F.Oba: "Surface Relaxation of Aluminum Simulated by Transferable Tight Binding Model"Mat.Res.Soc.Symp.Proc.. 578. 267-272 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] S.R.Nishitani: "Madelung energy of metal-metalloid compounds"Computational Materials Science. 14. 62-66 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] K.Masuda-Jindo: "Atomistic simulatin of lattice defects in nano-scale semiconductors : minimal-bases TBMD method"Computational Materials Science. 14. 203-208 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] I.Oleinik: ""Computer-Aided design of High-Temperature Materials"(eds.A.Pechenik)"Oxford University Press. (1999)

    • Related Report
      1999 Annual Research Report

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Published: 1999-04-01   Modified: 2016-04-21  

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