Structural stability and phase transition in OsC and RuC

Journal of Computational Chemistry

Volumn 31, Issue 16, 2010, Pages 2883-2888

  Zhao, Erjun ^a,b   Wang, Jinping ^c   Wu, Zhijian ^a  

^a CHANGCHUN INSTITUTE OF APPLIED CHEMISTRY   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

^c QINGDAO AGRICULTURAL UNIVERSITY   (China)

Author keywords

First principles; High pressure; Osmium and ruthenium carbides; Phase transition; Structural stability

Indexed keywords

OSMIUM; PHASE TRANSITIONS; RUTHENIUM; STABILITY; TUNGSTEN CARBIDE; ZINC; ZINC SULFIDE;

AMBIENT CONDITIONS; ELEVATED PRESSURE; FIRST PRINCIPLES; HIGH PRESSURE; STABLE PHASE; STABLE STRUCTURES; STRUCTURAL STABILITIES; ZINC-BLENDE STRUCTURES;

PHASE STABILITY;

INORGANIC COMPOUND; OSMIUM; RUTHENIUM;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; PHASE TRANSITION; THERMODYNAMICS; YOUNG MODULUS;

CARBON COMPOUNDS, INORGANIC; ELASTIC MODULUS; MOLECULAR STRUCTURE; OSMIUM; PHASE TRANSITION; RUTHENIUM; THERMODYNAMICS;

EID: 79952115753     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21583     Document Type: Article

References (34)

1. Gilman, J. J.; Cumberland, R. W.; Kaner, R. B. Int J Refract Met Hard Mater 2006, 24, 1
2. Brazhkin, V. V.; Lyapin, A. G.; Hemley, R. J. Philos Mag A 2002, 82, 231
3. Cynn, H.; Klepeis, J. E.; Yoo, C.-S.; Young, D. A. Phys Rev Lett 2002, 88, 135701
4. Haines, J.; Léger, J. M.; Bocquillon, G. Annu Rev Mater Res 2001, 31, 1
5. Kempter, C. P.; Nadler, M. R. J Chem Phys 1960, 33, 1580
6. Zheng, J. C. Phys Rev B 2005, 72, 052105
7. Fan, C. Z.; Zeng, S. Y.; Zhan, Z. J.; Liu, R. P.; Wang, W. K.; Zhang, P.; Yao, Y. G. Appl Phys Lett 2006, 89, 071913
8. Chen, Z.; Gu, M.; Sun, C. Q.; Zhang, X.; Liu, R. Appl Phys Lett 2007, 91, 061905
9. Zemzemi, M.; Hebbache, M. Int J Refract Met Hard Mater 2008, 26, 61
10. Wang, Y. X. Phys Stat Sol (RRL) 2008, 2, 126
11. Liang, Y. C.; Zhao, J. Z.; Zhang, B. Solid Sate Commun 2008, 146, 450
12. Guo, X.; Xu, B.; He, J.; Yu, D.; Liu, Z.; Tian, Y. Appl Phys Lett 2008, 93, 041904
13. Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. J Phys Condens Matter 2002, 14, 2717
14. Vanderbilt, D. Phys Rev B 1990, 41, 7892
15. Monkhorst, H. J.; Pack, J. D. Phys Rev B 1976, 13, 5188
16. (b) Pack, J. D.; Monkhorst, H. J. Phys Rev B 1977, 16, 1748
17. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys Rev Lett 1996, 77, 3865
18. Voigt, W. Lehrburch der Kristallphysik; Teubner: Leipzig, 1928
19. Reuss, A. Z Angew Math Mech 1929, 9, 49
20. Hill, R. Proc Phys Soc London 1952, 65, 350
21. Kresse, G.; Hafner, J. Phys Rev B 1993, 47, 558
22. Kresse, G.; Hafner, J. Phys Rev B 1994, 49, 14251
23. Kresse, G.; Furthmüller, J. Comput Mater Sci 1996, 6, 15
24. Kresse, G.; Furthmül ler, J. Phys Rev B 1996, 54, 11169
25. Blo7die;chl, P. E. Phys Rev B 1994, 50, 17953
26. Kresse, G.; Joubert, D. Phys Rev B 1999, 59, 1758
27. Cumberland, R. W.; Weinberger, M. B.; Gilman, J. J.; Clark, S. M.; Tolbert, S. H.; Kaner, R. B. J Am Chem Soc 2005, 127, 7264
28. Young, A. F.; Sanloup, C.; Gregoryanz, E.; Scandolo, S.; Hemley, R. J.; Mao, H.-K. Phys Rev Lett 2006, 96, 155501
29. Zhao, E. J.; Wu, Z. J. J Solid State Chem 2008, 181, 2814
30. Wu, Z. J.; Zhao, E. J.; Xiang, H. P.; Hao, X. F.; Liu, X. J.; Meng, J. Phys Rev B 2007, 76, 054115
31. Pugh, S. F. Philos Mag 1954, 45, 823
32. Hao, X. F.; Xu, Y. H.; Wu, Z. J.; Zhou, D. F.; Liu, X. J.; Cao, X. Q.; Meng, J. Phys Rev B 2006, 74, 224112
33. Juarez-Arellano, E. A.; Winkler, B.; Friedrich, A.; Bayarjargal, L.; Milman, V.; Yan, J.; Clark, S. M. J Alloys Compd 2009, 481, 577
34. Teter, D. M. MRS Bull 1998, 23, 22.