| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
|
|
|
|
Phase Transition and Thermodynamics of Ruthenium Diboride via First-Principles Calculations |
| LUO Fen1, CHENG Yan1, JI Guang-Fu2, CHEN Xiang-Rong1,3 |
| 1Institute of Atomic and Molecular Physics, School of Physical Science and Technology, Sichuan University, Chengdu 6100642International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 1100163Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 |
|
| Cite this article: |
|
LUO Fen, CHENG Yan, JI Guang-Fu et al 2009 Chin. Phys. Lett. 26 097101 |
|
|
|
|
Abstract The pressure induced phase transitions of RuB2 from the OsB2-type structure to the ReB2-type structure are investigated by first-principles calculations based on the plane-wave basis set with the generalized gradient approximation for exchange and correlation. It is found that the phase transition occurs at 18.6GPa. We predict the phase transition from the OsB2-type RuB2 to the ReB2-type RuB2 at high temperatures for the first time. The dependences of the heat capacity, thermal expansion coefficient, and the Grüneisen parameter on pressure and temperature for OsB2-type RuB2 and ReB2-type RuB2 are also investigated.
|
| Keywords:
71.15.Mb
61.50.Ks
67.25.De
|
|
|
Received: 17 April 2009
Published: 28 August 2009
|
|
| PACS: |
71.15.Mb
|
(Density functional theory, local density approximation, gradient and other corrections)
|
| |
61.50.Ks
|
(Crystallographic aspects of phase transformations; pressure effects)
|
| |
67.25.de
|
(Thermodynamic properties)
|
|
|
|
|
|
[1] Nagamastu J et al 2001 Nature 410 63
[2] Cooper A S et al 1970 Proc. Natl. Acad. Sci. U.S.A. 67 313
[3] Kaczorowski D, Zaleski A J, Zogal O J, Klamut J 2001 Incipientsuperconductivity in TaB$_{2$ ed Szytu{\la A andKo{\lodziejczyk A (Poland: Krynica-Czarny Potok) p 81
[4] Gasparov V A, Sidorov N S, Zverkova I I and Kulakov M P2001 JETP Lett. 73 532
[5] Rosner H et al 2001 Phys. Rev. B 64 144516
[6] Nakamura J et al 2001 Phys. Rev. B 64 174504
[7] Shein I R and Ivanovskii A L 2002 Phys. Solid State 44 1833
[8] Vandenberg J M, Matthias B T, Corenzwit E and Barz H 1975 Mater. Res. Bull. 10 889
[9] Singh Y, Niazi A, Vannette M W, Prozorov R and Johnston DC 2007 Phys. Rev. B 76 214510
[10] Wang Y Q, Yuan L F and Yang J L 2008 Chin. Phys.Lett. 25 3036
[11] Chiodo S, Gotsis H J, Russo N and Sicilia E 2006 Chem. Phys. Lett. 425 311
[12] Suh B J et al 2007 Phys. Rev. B 76 144511
[13] Hao X F, Xu Y H, Wu Z J, Zhou D F, Liu X J and Meng J2008 J. Alloys Compd. 453 413
[14] Aronsson B 1963 Acta Chem. Scand. 17 2036
[15] Ren F Z, Wang Y X and Zhang G B 2009 Chin. Phys.Lett. 26 1
[16] Parrinello M and Rahman A 1980 Phys. Rev. Lett. 45 1196
[17] Parrinello M, Rahman A 1981 J. Appl. Phys. 527182
[18] Francisco E, Blanco M A, and Sanjurjo G 2001 Phys.Rev. B 63 094107
[19] Vanderbilt D 1990 Phys. Rev. B 41 7892
[20] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev.Lett. 77 3865
[21] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[22] Birch F 1947 Phys. Rev. 71 809 |
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
