Compression behaviour of nitridocarbidosilicates M2 [Si4 N6 C]M = Y, Ho, Er studied with X-ray diffraction and ab initio calculations

Journal of Physics and Chemistry of Solids

Volumn 70, Issue 1, 2009, Pages 97-106

  Friedrich, Alexandra ^a   Knorr, Karsten ^b   Winkler, Björn ^a   Lieb, Alexandra ^c   Höppe, Henning A ^c   Schnick, Wolfgang ^c   Milman, Victor ^d   Hanfland, Michael ^e  

^a GOETHE UNIVERSITY   (Germany)

^b UNIVERSITY OF KIEL   (Germany)

^c UNIVERSITY OF MUNICH   (Germany)

^d Accelrys Limited UK   (United Kingdom)

^e EUROPEAN SYNCHROTRON RADIATION FACILITY   (France)

Author keywords

A. Inorganic compounds; C. Ab initio calculations; C. High pressure; C. X ray diffraction; D. Equations of state

Indexed keywords

CALCULATIONS; DENSITY FUNCTIONAL THEORY; DIAMONDS; DIFFRACTION; ELASTIC MODULI; EQUATIONS OF STATE; ERBIUM; HOLMIUM; INORGANIC COMPOUNDS; X RAY ANALYSIS; X RAY DIFFRACTION; X RAY DIFFRACTION ANALYSIS; YTTRIUM ALLOYS;

A. INORGANIC COMPOUNDS; C. AB INITIO CALCULATIONS; C. HIGH PRESSURE; C. X-RAY DIFFRACTION; D. EQUATIONS OF STATE;

SILICON;

EID: 57649198622     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2008.09.016     Document Type: Article

References (31)

1. Zerr A., Miehe G., Serghiou G., Schwarz M., Kroke E., Riedel R., Fueß H., Kroll P., and Boehler R. Nature 400 (1999) 340
2. Huppertz H., and Schnick W. Angewandte Chemie International Edition in English 35 (1996) 1983
3. Höppe H.A., Lutz H., Morys P., Schnick W., and Seilmeier A. Journal of Physics and Chemistry of Solids 61 (2000) 2001
4. Mueller-Mach R., Mueller G., Krames M.R., Höppe H.A., Stadler F., Schnick W., Juestel T., and Schmidt P. Physica Status Solidi (a) 202 (2005) 1727
5. Kaner R.B., Gilman J.J., and Tolbert S.H. Science 308 (2005) 1268
6. Juarez-Arellano E.A., Friedrich A., Knorr K., Lieb A., Winkler B., Amboage M., Hanfland M., and Schnick W. Acta Crystallographica B 62 (2006) 424
7. Zhang H.-C., Horikawa T., and Machida K.-I. Journal of the Electrochemical Society 153 (2006) H151
8. Höppe H.A., Kotzyba G., Pöttgen R., and Schnick W. Journal of Materials Chemistry 11 (2001) 3300
9. Shannon R.D. Acta Crystallographica A 32 (1976) 751
10. Valldor M., and Andersson M. Solid State Sciences 4 (2002) 923
11. Liddell K., Thompson D.P., and Teat S.J. Journal of the European Ceramic Society 25 (2005) 49
12. Woike M., and Jeitschko W. Journal of Solid State Chemistry 129 (1997) 312
13. Mao H., Bell P., Shaner J., and Steinberg D. Journal of Applied Physics 49 (1978) 3276
14. Hammersley A.P., Svensson S.O., Hanfland M., Fitch A.N., and Hausermann D. High Pressure Research 14 (1996) 235
15. K. Syassen, DATLAB, Version 1.37d, MPI/FKF Stuttgart, Germany, 2005.
16. A.C. Larson, R.B. Von Dreele, GSAS, Los Alamos National Laboratory Report LAUR, 1994, pp. 86-748.
17. Mujica A., Rubio A., Munoz A., and Needs R.J. Review of Modern Physics 75 (2003) 863
18. Segall M.D., Lindan P.J.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., and Payne M.C. Journal of Physics: Condensed Matter 14 11 (2002) 2717
19. Monkhorst H.J., and Pack J.D. Physical Review B 13 (1976) 5188
20. Birch F. Journal of Geophysical Research 83 (1978) 1257
21. Strachan A., Cagin T., and Goddard III W. Physical Review B 60 22 (1999) 15083
22. R.J. Angel, EosFit5.2, 2001.
23. T. William, C. Kelley, Gnuplot 4.0, 1986-1993, 1998, 2004.
24. Angel R.J. Equations of state. In: Hazen R., and Downs R. (Eds). High-temperature and High-pressure Crystal Chemistry, Reviews in Mineralogy and Geochemistry vol. 41 (2000) 35-59
25. Hazen R., and Finger L. A program to calulate the strain tensor from two sets of unit-cell parameters. Comparative Crystal Chemistry (1982), Wiley, Chichester 92-102 (program written by Y. Ohashi)
26. Bauer H. Journal of Solid State Chemistry 97 (1992) 243
27. Winkler B., Hytha M., Hantsch U., and Milman V. Chemical Physics Letters 343 (2001) 622
28. Friedrich A., Knorr K., Lieb A., Rath S., Hanfland M., Winkler B., and Schnick W. Z. Kristallogr. 220 (2005) 245
29. San-Miguel A., Mélinon P., Connétable D., Blase X., Tournus F., Reny E., Yamanaka S., and Itié J. Physical Review B 65 (2002) 054109
30. Gatta G.D. European Journal of Mineralogy 17 (2005) 411
31. Gatta G.D. Z. Kristallogr. 223 (2008) 160