Art

J-GLOBAL ID：201802241748314889   Reference number：18A1981919

Real Space Cluster Expansion for Total Energies of Pd-Rich PdX (X = Rh, Ru) Alloys, Based on Full-Potential KKR Calculations: An Approach from a Dilute Limit

完全ポテンシャルKKR計算に基づくPdリッチPdX(X=Rh,Ru)合金の全エネルギーに対する実空間クラスタ展開:希薄極限からのアプローチ

Author (7)： Liu Chang (National Institute for Materials Science) ,  Asato Mitsuhiro (National Institute of Technology, Niihama College) ,  Asato Mitsuhiro (Department of Chemistry and Biochemistry, University of California) ,  Fujima Nobuhisa (Graduate School of Engineering, Shizuoka University) ,  Hoshino Toshiharu (Faculty of Engineering, Shizuoka University) ,  Chen Ying (Graduate School of Engineering, Tohoku University) ,  Mohri Tetsuo (Institute for Materials Research, Tohoku University)
Material： Materials Transactions  (Mater Trans)
Volume： 59  Issue： 11  Page： 1669-1676(J-STAGE)  Publication year： 2018 
JST Material Number： G0668A  ISSN： 1345-9678  Document type： Article
Article type： 原著論文  Country of issue： Japan (JPN)  Language： ENGLISH (EN)

Thesaurus term： *palladium base alloy ,  rhodium containing alloy ,  ruthenium containing alloy ,  *total energy ,  approximation method ,  space ,  *cluster expansion ,  free energy ,  internal energy ,  phase stability ,  phase equilibrium ,  density functional method ,  FCC metal ,  cluster ,  calculation ,  Green function
Semi thesaurus term： KKR calculation ,  generalized gradient approximation ,  real space ,  interaction energy ,  first principles calculation

Author keywords (7)： KKR-Green’s function method ,  GGA ,  Fermi-Dirac distribution ,  real space cluster expansion for total energy ,  phase stability ,  Pd-rich PdRu alloys ,  Pd-rich PdRh alloys

JST classification (1)： Chemical thermodynamics of metals and alloys(mixtures)  (CB02032I)

Reference (35)：

• 1) T.B. Massalski, H. Okamoto, P.R. Subramanian and L. Kacprazak: Binary Alloys Phase Diagrams, 2nd ed., (ASM International, New York, 1990).
• 2) M. Asato, T. Mizuno, T. Hoshino and H. Sawada: Mater. Trans. 42 (2001) 2216-2224.
• 3) C. Liu, M. Asato, N. Fujima, T. Hoshino, Y. Chen and T. Mohri: Mater. Trans. 59 (2018) 338-347.
• 4) C. Liu, M. Asato, N. Fujima, T. Hoshino, Y. Chen and T. Mohri: Mater. Trans. 59 (2018) 883-889.
• 5) M. Asato, C. Liu, N. Fujima, T. Hoshino, Y. Chen and T. Mohri: World Academy of Science, Engineering and Technology International Journal of Materials and Metallurgical Engineering, Vol. 12, No. 3 (2018) pp. 119-123.

Terms in the title (9)： ポテンシャル ,  KKR計算 ,  PD ,  Ru ,  合金 ,  エネルギー ,  実空間 ,  クラスタ展開 ,  極限