Art

J-GLOBAL ID：201802268636239770   Reference number：18A0556957

Ab-Initio Calculations for Solvus Temperatures of Pd-Rich PdRu Alloys: Real-Space Cluster Expansion and Cluster Variation Method

PdリッチPrRu合金の溶解度線温度の第一原理計算:実空間クラスタ展開及びクラスタ変分法

Author (6)： Liu Chang (National Institute for Materials Science) ,  Asato Mitsuhiro (National Institute of Technology, Niihama College) ,  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： 3  Page： 338-347(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： *calculation ,  *cluster expansion ,  *variational method ,  approximation method ,  Green function ,  density functional method ,  Entropy ,  *palladium base alloy ,  ruthenium additive alloy ,  impurity ,  energy ,  lattice distortion ,  lattice vibration ,  temperature dependence ,  *curve ,  interaction energy ,  *ab initio calculation ,  KKR method
Semi thesaurus term： Korringa-Kohn-Rostoker method ,  *cluster variation method ,  generalized gradient approximation ,  configurational entropy ,  *solvus

Author keywords (8)： KKR-Green’s function method ,  GGA ,  Cluster variation method ,  Fermi-Dirac distribution ,  thermal vibration ,  Debye-Grueneisen model ,  local lattice distortion ,  real-space cluster expansion

JST classification (1)： Phase equilibrium,phase diagram of metallic systems  (CB03012T)

Reference (28)：

• 1) T. Mohri and Y. Chen: J. Alloy. Compd. 383 (2004) 23-31. 10.1016/j.jallcom.2004.04.030
• 2) T. Mohri, T. Morita, N. Kiyokane and H. Ishi: J. Phase Equilib. 30 (2009) 553-558. 10.1007/s11669-009-9571-5
• 3) J.W. Connolly and A.R. Williams: Phys. Rev. B 27 (1983) 5169. 10.1103/PhysRevB.27.5169
• 4) M. Asato, T. Mizuno, T. Hoshino and H. Sawada: Mater. Trans. 42 (2001) 2216-2224. 10.2320/matertrans.42.2216
• 5) T. B. Massalski, H. Okamoto, P. R. Subramanian and L. Kacprazak: Binary Alloys Phase Diagrams, 2nd. ed. (ASM International, New York, 1990)

Terms in the title (7)： PD ,  溶解度線 ,  第一原理計算 ,  実空間 ,  クラスタ展開 ,  クラスタ ,  変分法