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第一原理計算による合金の熱力学的性質に関する研究

  1. Formation Energies of Intermetallic Compounds at the Ground and Thermally Excited States Determined by the ab initio Energetic Calculation and Calorimetric Measurement, International Journal of Quantum Chemistry, 109(2009), pp 2965-2705, M.Morishita, H.Yamamoto, S. Shikada, M.Kusumoto, Y.Matsumoto A.Onoue, N.Nishimura and H.Ohtani
  2. Pu-U-B3元系状態図の熱力学的解析，日本金属学会誌，73(2009) No.6, pp 446-452，西原裕司，大谷博司, 長谷部光弘
  3. Mo-Nb-B 3元系状態図の熱力学的解析，日本金属学会誌，73(2009) No.3, pp.180-188，山田健太, 大谷博司, 長谷部光弘
  4. Thermodynamic Analysis of the Fe-Mn-P Ternary Phase Diagram　by Combining the First-Principles and CALPHAD Methods, Advanced Materials Research Vols. 26-28 (2007) pp. 1899-1902, T. Tokunaga, N. Hanaya, H. Ohtani, and M. Hasebe.
  5. Be-Mo2元系状態図の熱力学的解析，日本金属学会誌，71(2007) No.2, pp 187-189，中島一喜，徳永辰也，大谷博司，長谷部光弘
  6. Thermodynamic Assessment of the Al-Cr System by Combining the First Principles and CALPHAD Methods, Materials Science Forum, 539-543(2007) , pp 2407-2412, T. Tokunaga, H. Ohtani and M. Hasebe
  7. Thermodynamic Analysis of Steels by Incorporating First-Principles Calculations into the CALPHAD Approach, Materials Science Forum, 539-543(2007) , pp 2413-2418, H. Ohtani, N. Hanaya and M. Hasebe
  8. Thermodynamic analysis of the Zr-Be system using thermochemical properties based on ab initio calculations, Computational Coupling of Phase Diagrams and Thermochemistry, 30 (2006) No.2, pp 201-208, T. Tokunaga, H. Ohtani, and M. Hasebe.
  9. Thermodynamic analysis of the Fe-Ti-P ternary system by incorporating first-principles calculations into the CALPHAD approach, Computational Coupling of Phase Diagrams and Thermochemistry, 30 (2006) No.2, pp 147-158, H. Ohtani, N. Hanaya, M. Hasebe, S. Teraoka, and M. Abe.
  10. Be−Ti−V3元系における相平衡の熱力学的解析，日本金属学会誌，70(2006)，No.2，pp.122-125，西村雅俊，徳永辰也，大谷博司，長谷部光弘
  11. Thermodynamic analysis of phase equilibria in the Nb-Ni-Ti system. Mater. Trans., 46(2005), No.12 pp.2920-2930, S. Matsumoto, T. Tokunaga, H. Ohtani, and M. Hasebe.
  12. Thermodynamic analysis of the Co-Al-C and Ni-Al-C systems by incorporating ab initio energetic calculations into the CALPHAD approach, Computational Coupling of Phase Diagrams and Thermochemistry, 28(2004), pp.177-190, H. Ohtani, M. Yamano, and M. Hasebe.
  13. Thermodynamic Analysis of the Fe-Al-C Ternary System by Incorporating ab initio Energetic Calculations into the CALPHAD approach, ISIJ International, 44(2004), No.10, pp.1738-1747, H. Ohtani, M. Yamano, and M. Hasebe.
  14. Thermodynamic Analysis of the Ni-Si-Ti System Using Thermochemical Properties Determined from Ab Initio Calculations, Mater. Trans., 45(2004), No.5 pp.1507-1514, T. Tokunaga, K. Hashima, H. Ohtani, and M. Hasebe.
  15. Effect of the Order-Disorder Transition of the bcc Structure on the Solubility of Be in the Fe-Be Binary System, Mater. Trans., 45(2004), pp.1499-1506, H. Ohtani, Y. Takeshita, and M. Hasebe.
  16. Phase Separation of the B2 Structure Accompanied by an Ordering in Co-Al and Ni-Al Binary Systems, Mater. Trans., 45(2004), pp.1489-1498, H. Ohtani, Y. Chen, and M. Hasebe.
  17. Thermodynamic Assessment of the Ni-Si System by Incorporating ab-initio Energetic Calculation into CALPHAD approach, Computational Coupling of Phase Diagrams and Thermochemistry, 27(2003), pp.161-168, T. Tokunaga, K. Nishio, H. Ohtani, and M. Hasebe.
  18. 第一原理計算を用いた準安定平衡状態図の熱力学的解析. セラミックス, 37, (2002) pp 529-533.大谷博司, 陳迎，多田羅尚子
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