A first principles study of the elastic properties in perovskite-type RRh3B and RRh3C with R = Sc, y and La

Computational Materials Science

Volumn 36, Issue 1-2, 2006, Pages 12-16

  Sahara, R ^a   Shishido, T ^a   Nomura, A ^a   Kudou, K ^b   Okada, S ^c   Kumar, Vijay ^a,d   Nakajima, K ^a   Kawazoe, Y ^a  

^a TOHOKU UNIVERSITY   (Japan)

^b KANAGAWA UNIVERSITY   (Japan)

^c KOKUSHIKAN UNIVERSITY   (Japan)

^d Dr Vijay Kumar Foundation   (India)

Author keywords

Bulk modulus; Elastic properties; First principles calculations; Perovskite type borides and carbides; Vickers hardness

Indexed keywords

ELASTIC MODULI; LATTICE CONSTANTS;

SHEAR MODULI;

SCANDIUM COMPOUNDS;

EID: 33645030216     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2005.06.006     Document Type: Conference Paper

References (21)

1. c Superconductors 1990 Gordon and Breach London
2. H. Iwahara M. Balkanski T. Takahashi H.L. Tuller Solid State Ionics 1992 Elsevier Amsterdam
3. 3 Mater. Lett. 42 2000 387 389
4. 3: its structural control by selection of ionic radius of X Mater. Sci. Eng. A 312 2001 237 243
5. 2.95: Nuclear density map of hydrogen from differential Fourier analysis J. Phys. Soc. Jpn. 70 suppl. A 2001 244 246
6. 3B compounds (R = La, Gd, Lu and Sc) Jpn. J. Appl. Phys. 40 2001 6037 6038
7. 1-x (0 ≤ x ≤ 1) Jpn. J. Appl. Phys. 41 2002 3031 3032
8. P. Rogl, and L. Delong New ternary transition-metal borides containing uranium and rare-earth elements J. Less-Common Met. 91 1983 97 106
9. 1-x (R = Y, Sc), J. Alloys Compd., in press.
10. T. Shishido, J. Ye, S. Okada, K. Kudou, K. Iizumi, M. Oku, Y. Ishizawa, R. Sahara, V. Kumar, A. Yoshikawa, M. Tanaka, H. Horiuchi, A. Nomura, T. Sugawara, K. Obara, T. Amano, S. Kohiki, Y. Kawazoe, K. Nakajima, Solid solution range of boron in perovskite-type rare earth rhodium borides and their hardness, J. Alloys Compd., in press.
11. M.L. Cohen Calculation of bulk moduli of diamond and zinc blende solids Phys. Rev. B 32 1985 7988
12. G. Kresse, and D. Joubert From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 59 1999 1758
13. P.E. Bloechl Projector augmented-wave method Phys. Rev. B 50 1994 17953
14. G. Kresse, and J. Hafner Ab initio molecular-dynamics for liquid-metals Phys. Rev. B 47 1993 558 561
15. G. Kresse, and J. Hafner Ab initio molecular-simulation of the liquid-metal-amorphous-semiconductor transition in germanium Phys. Rev. B 49 1994 14251
16. G. Kresse, and J. Furthmuller Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 55 1996 11169 11186
17. G. Kresse, and J. Hafner Norm-conserving and ultrasoft potentials for first-row and transition-elements J. Phys.: Condens. Matter 6 1994 8245 8257
18. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos Rev. Mod. Phys. 64 1992 1045
19. J.P. Perdew P. Ziesche H. Eschrig Electronic Structure of Solids '91 1991 Akademie Verlag Berlin
20. M.J. Mehl, J.E. Osburn, D.A. Papaconstantopoulos, and B.M. Klein Structural properties of ordered high-melting-temperature intermetallic alloys from 1st-principles total-energy calculations Phys. Rev. B 41 1990 10311 10323
21. 3 (R: Sc, Y and La) J. Alloys Compd. 2005 202 207