Hostname: page-component-77c89778f8-cnmwb Total loading time: 0 Render date: 2024-07-17T10:43:44.906Z Has data issue: false hasContentIssue false
  • English
  • Français

From configuration space to thermodynamic space: Predicting new inorganic solids via global exploration of their energy landscapes

Published online by Cambridge University Press:  01 February 2011

J. C. Schön  and
M. Jansen
J. C. Schön
Affiliation:
Max-Planck-Institute for Solid State Research, D-70569 Stuttgart, Germany
M. Jansen
Affiliation:
Max-Planck-Institute for Solid State Research, D-70569 Stuttgart, Germany
Get access

Abstract

We present a general approach to predict new inorganic solid compounds as a function of pressure, composition and temperature. Our method is based on the global exploration of the energy and enthalpy landscapes of the chemical system, followed by the construction of the corresponding free energy/enthalpy landcsapes.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 848: Symposium FF – Solid-State Chemistry of Inorganic Materials V , 2004 , FF7.1
Copyright
Copyright © Materials Research Society 2005

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Jansen, M., “Syntheseplanung in der Festkörperchemie?”, Presentation at the 30th anniversary of the Fonds der Chemie (Düsseldorf, 1980, unpubl.)Google Scholar
2. Jansen, M., in: Abhandl. Nordrh. Westf. Akad. Wiss. Vol. N 420, (Wissenschaftsverlag, Opladen, 1996), p. 7 Google Scholar
3. Schön, J. C. and Jansen, M., Angew. Chem. Int. Ed. 35, 1286 (1996)Google Scholar
4. Eddaoudi, M., Moler, D. B., Li, H., Chen, B., Reineke, T. M., O'Keeffe, M., Yaghi, O. M., Acc. Chem. Res. 34, 319 (2001)Google Scholar
5. Jansen, M., Angew. Chem. Int. Ed. 41, 1755 (2002)Google Scholar
6. Corey, E. J., Pure Appl. Chem. 14, 19 (1967)Google Scholar
7. Corey, E. J., Angew. Chem. Int. Ed. 30, 455 (1991)Google Scholar
8. Pannetier, J., Bassas-Alsina, J., Rodriguez-Carvajal, J., Caignaert, V., Nature 346, 343 (1990)Google Scholar
9. Freeman, C. M., Newsam, J. M., Levine, S. M., Catlow, C. R. A., J. Mater. Chem. 3, 531 (1993)Google Scholar
10. Schön, J. C. and Jansen, M., Ber. Bunsen.-Ges. Phys. Chem. 12, 1541 (1994)Google Scholar
11. Schön, J. C. and Jansen, M., Comput. Mater. Sci. 1995, 4, 43 Google Scholar
12. Mellot-Draznieks, C., Newsam, J. M., Gorman, A. M., Freeman, C. M., Ferey, G., Angew. Chem. Int. Ed. 39, 2270 (2000)Google Scholar
13. Woodley, S. M., Catlow, C. R. A., Battle, P. D., Gale, J. D., Chem. Comm. 2004, 22 (2004)Google Scholar
14. Kroll, P. and Hoffmann, R., Angew. Chem. Int. Ed. 37, 2527 (1998)Google Scholar
15. Schön, J. C. and Jansen, M., Z. Krist. 216, 307 (2001); Z. Krist. 216, 361 (2001)Google Scholar
16. Woodley, S. M., in: Struct. Bonding (Berlin, 2004, vol. 110), p. 95 Google Scholar
17. Liu, L., Bassett, W. A., Elements, Oxides, and Silicates. High-Pressure Phases with Implications for the Earth's Interior, (Oxford Univ. Press, New York 1986)Google Scholar
18. Hemley, R. J., ed., Ultrahigh-Pressure Mineralogy: Physics and Chemistry of the Earth's Deep Interior, (The Mineralogical Society of America, Washington, DC, 1998)Google Scholar
19. Fischer, D. and Jansen, M., J. Am. Chem. Soc. 124, 3488 (2002)Google Scholar
20. Fischer, D. and Jansen, M., Angew. Chem. Int. Ed. 41, 1755 (2002)Google Scholar
21. Fischer, D. and Jansen, M., Anorg, Z.. Allgem. Chem. 629, 1934 (2003)Google Scholar
22. Fischer, D., Cancarevic, Z., Schön, J. C., Jansen, M., Anorg, Z.. Allg. Chem. 630, 156 (2004)Google Scholar
23. Schön, J. C., Anorg, Z.. Allg. Chem. 630, 2354 (2004)Google Scholar
24. Schön, J. C., Wevers, M. A. C., Jansen, M., J. Phys.: Cond. Mat. 15, 5479 (2003)Google Scholar
25. Schön, J. C., Cancarevic, Z., Jansen, M., J. Chem. Phys. 121, 2289 (2004)Google Scholar
26. Putz, H., Diploma-Thesis, Univ. Bonn, (1994)Google Scholar
27. Putz, H., Schön, J. C., Jansen, M., Ber. Bunsenges. 99, 1148 (1995)Google Scholar
28. Schön, J. C. and Jansen, M., Acta Cryst. A 55 (Suppl.) (1999)Google Scholar
29. Mellot-Draznieks, C., Girard, S., Ferey, G., Schön, J. C., Cancarevic, Z., Jansen, M., Chem. Eur. J. 8, 4102 (2002)Google Scholar
30. Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. H., Teller, E., J. Chem. Phys. 21, 1087 (1953)Google Scholar
31. Dueck, G. and Scheuer, T., J. Comp. Phys. 90, 161 (1990)Google Scholar
32. deLeeuw, S. W., Perram, J. W., Smith, E. R., Proc. Roy. Soc. A 373, 27; 57 (1980)Google Scholar
33. Hundt, R., KPLOT: A Program for Plotting and Investigation of Crystal Structures, Univ. Bonn, Bonn (1979)Google Scholar
34. Schön, J. C., Putz, H., Jansen, M., J. Phys.: Cond. Mat. 8, 143 (1996)Google Scholar
35. Cancarevic, Z., Schön, J. C., Jansen, M., Mat. Sci. Forum, 453, 71 (2004)Google Scholar
36. Hundt, R., Schön, J. C., Hannemann, A., Jansen, M., J. Appl. Cryst. 32, 413 (1999)Google Scholar
37. Hannemann, A., Hundt, R., Schön, J. C., Jansen, M., J. Appl. Cryst. 31, 922 (1998)Google Scholar
38. Saunders, V. R., Dovesi, R., Roetti, C., Causa, M., Harrison, N. M., Orlando, R., Zicovich-Wilson, C. M., CRYSTAL2003, Univ. Torino, Torino (2003)Google Scholar
39. Murnaghan, F. D., Proc. Nat. Acad. Sci. 30, 244 (1944)Google Scholar
40. Wevers, M.A.C., Schön, J.C., Jansen, M., J. Phys.: Cond. Mat. 11, 6487 (1999)Google Scholar
41. Schön, J.C., Wevers, M.A.C., Jansen, M., Mater, J.. Chem. 11, 69 (2001)Google Scholar
42. Grzechnik, A., Vegas, A., Syassen, K., Loa, I., Hanfland, M., Jansen, M., J. Solid State Chem. 154, 603 (2000)Google Scholar
43. Vegas, A., Grzechnik, A., Syassen, K., Loa, I., Hanfland, M., Jansen, M., Acta Cryst. B 57, 151 (2001)Google Scholar
44. Vegas, A., Grzechnik, A., Hanfland, M., Mühle, C., Jansen, M., Solid State Sci. 4, 1077 (2002)Google Scholar
45. Putz, H., Schön, J. C., Jansen, M., Anorg, Z.. Allg. Chem. 625, 1624 (1999)Google Scholar
46. Cancarevic, Z., Schön, J.C., Jansen, M., in preparationGoogle Scholar
47. Schön, J.C., Hannemann, A., Cancarevic, Z., Jansen, M., in preparationGoogle Scholar
48. Klein, W., Armbruster, K., Jansen, M., Chem. Comm. 1998, 707 (1998)Google Scholar
49. Jansen, M. and Schön, J.C., Anorg, Z.. Allg. Chem. 624, 533 (1998)Google Scholar
50. Cancarevic, Z., Schön, J.C., Jansen, M., unpublishedGoogle Scholar