Ab initio and thermodynamic investigation on the Ca-H system

International Journal of Hydrogen Energy

Volumn 36, Issue 21, 2011, Pages 13632-13639

  Wang, Kun ^a,b   Du, Junlin ^a,b   Kong, Xiangcheng ^a,b   Zeng, Xiaoqin ^c   Zou, Jianxin ^c   Li, Zhilin ^b   Wu, Zhu ^b  

^a UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

^b SHANGHAI INSTITUTE OF MICROSYSTEM AND INFORMATION TECHNOLOGY   (China)

^c SHANGHAI JIAO TONG UNIVERSITY   (China)

Author keywords

Metal hydrides; Phase diagrams; Thermodynamic properties

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; AB INITIO PREDICTION; AB INITIO THERMODYNAMICS; CALPHAD APPROACH; EXPERIMENTAL DATA; EXPERIMENTAL MEASUREMENTS; FINITE DISPLACEMENT; GROUND-STATE MINIMIZATION; METAL HYDRIDES; MODEL PARAMETERS; THERMODYNAMIC INVESTIGATION;

CRYSTAL LATTICES; DENSITY FUNCTIONAL THEORY; FORECASTING; HYDRIDES; PHASE DIAGRAMS; PHASE EQUILIBRIA; SOLIDS; THERMODYNAMIC PROPERTIES;

CALCULATIONS;

EID: 83055194506     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2011.08.018     Document Type: Article

References (40)

1. C. Rongeat, I. Lindemann, A. Borgschulte, L. Schultz, and O. Gutfleisch Int J Hydrogen Energ 36 2011 247
2. Sung Hoon Lee, Venkateswara Rao Manga, and Zi-Kui Liu Int J Hydrogen Energ 35 2010 6812
3. Jae-Hag Lim, Jae-Hyeok Shim, Young-Su Lee, Jin-Yoo Suh, Young Whan Cho, and Joonho Lee Int J Hydrogen Energ 35 2010 6578
4. V. Iosub, T. Matsunaga, K. Tange, and M. Ishikiriyama Int J Hydrogen Energ 34 2009 906
5. Changxu Li, Xuezhang Xiao, Peiqian Ge, Jingwen Xue, Shouquan Li, and Hongwei Ge Int J Hydrogen Energ 2011 10.1016/j.ijhydene.2011.03.151
6. B. Magee W. Mueller, J.B. Blackledge, G.G. Libowitz, Metal hydrides vol. 165 1968 Academic New York
7. D.T. Peterson, and V.G. Fattore J Phys Chem 65 1961 2062
8. C.B. Hurd, and K.E. Walker J Am Chem Soc 53 1931 1681
9. E. Zintl, and A. Harder Z Elektrochem 41 1935 34
10. J. Bergsma, and B.O. Loopstra Acta Crystallogr 15 1962 92
11. W.C. Johnson, M.F. Stubbs, A.E. Sidwell, and A. Pechukas J Am Chem Soc 61 1939 318
12. W.D. Treadwell, and J. Stecher Helv Chim Acta 36 1953 1820
13. J.F. Smith, O.N. Carlson, and W. Vest J Electrochem Soc 103 1956 409
14. J.C. Schottntiller, A.J. King, and F.A. Kanda J Phys Chem 62 1958 1140
15. R.W. Curtis, and P. Chiotti J Phys Chem 67 1963 1061
16. C. Wolverton, and V. Ozoli Phys Rev B 75 2007 064101
17. C. Wolverton, V. Ozoli, and M. Asta Phys Rev B 69 2004 144109
18. D.R. Lide CRC handbook of chemistry and physics 83rd ed. 2002 CRC Press New York
19. W.M. Mueller, J.P. Blackledge, and G.G. Libowitz Metal hydrides 1968 Academic Press New York
20. G. Kresse, and J. Hafner Phys Rev B 47 1993 558
21. G. Kresse, and J. Furthmuller Comput Mater Sci 6 1996 15
22. G. Kresse, and J. Furthmuller Phys Rev B 54 1996 11169
23. B. Montanari, and N.M. Harrison Chem Phys Lett 364 2002 528
24. S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.J. Probert, and K. Refson Z Kristallogr 220 2005 567
25. C.W. Glass, A.R. Oganov, and N. Hansen Comput Phys Commun 175 2006 713
26. P. Vajeeston, P. Ravindran, A. Kjekshus, and H. Fjellvg J Alloy Compound 363 2004 L7
27. O.M. Løvvik, and O. Swang Europhys Lett 67 2004 607
28. B. Magyari-Kope, V. Ozoli, and C. Wolverton Phys Rev B 73 2006 220101
29. H.J. Monkhorst, and J.D. Pack Phys Rev B 13 1976 5188
30. A.T. Dinsdale CALPHAD 15 1991 317
31. C. Qiu, S.M. Opalka, G.B. Olson, and D.L. Anton Int J Mat Res 97 2006 845
32. K.P. Huber, and G. Herzberg Molecular spectra and molecular structure IV: constants of diatomic molecules 1979 Van Nostrand Reinhold Co New York
33. J.D. Cox, D.D. Wagman, and V.A. Medvedev CODATA key values for thermodynamics 1989 Hemisphere Publishing Corp. New York http://www.codata.org
34. K. Wang, X.C. Kong, J.L. Du, C.H. Li, Z.L. Li, and Z. Wu CALPHAD 34 2010 317
35. M.W. Chase Jr. NIST-JANAF Themochemical Tables 4th ed. J Phys Chem Ref Data Monogr 9 1998 1
36. W. Cao, S.L. Chen, F. Zhang, K. Wu, Y. Yang, and Y.A. Chang Calphad 33 2009 328
37. M. Hellenbrandt Cryst Rev 10 2004 17
38. K Wang, XC Kong, JL Du, CH Li, ZL Li, ZWu, in Press.
39. I. Barin THermochemical data of pure substances, part I and II 1993 VCH Verlags Gesellschaft Weinheim
40. J.N. Brnsted Z Elektrochem 20 1914 81